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CHEMDIV-ZINC04778504

MMsINC code: MMs00953183

Type: Ionized
Formula: C₂₅H₄₀N₃O₂+

SMILES:

O=C(NC(C(C)C)C(=O)NC1CC[NH+](CC1)Cc1ccccc1)C1CCC(CC1)C

InChI:

InChI=1/C25H39N3O2/c1-18(2)23(27-24(29)21-11-9-19(3)10-12-21)25(30)26-22-13-15-28(16-14-22)17-20-7-5-4-6-8-20/h4-8,18-19,21-23H,9-17H2,1-3H3,(H,26,30)(H,27,29)/p+1/t19-,21+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6123 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.614 g/mol	logS: -5.22995	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0618666	Sterimol/B1: 2.3003	Sterimol/B2: 3.22489	Sterimol/B3: 4.70675
Sterimol/B4: 10.9656	Sterimol/L: 18.0785

Surface and Volume Properties
Accessible surface: 767.295	Positive charged surface: 570.415	Negative charged surface: 196.88	Volume: 447
Hydrophobic surface: 649.401	Hydrophilic surface: 117.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00953182
CHEMDIV-ZINC04778504