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VITASM-ZINC04700407

MMsINC code: MMs03958189

Type: Ionized
Formula: C₂₈H₃₃N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C28H32N2O2/c1-22-7-9-23(10-8-22)19-29-28(31)26-15-17-30(18-16-26)20-24-11-13-27(14-12-24)32-21-25-5-3-2-4-6-25/h2-14,26H,15-21H2,1H3,(H,29,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1736 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.584 g/mol	logS: -5.77347	SlogP: 4.48452	Reactive groups: 0

Topological Properties
Globularity: 0.0394161	Sterimol/B1: 2.3678	Sterimol/B2: 3.24052	Sterimol/B3: 5.29417
Sterimol/B4: 10.2377	Sterimol/L: 23.2557

Surface and Volume Properties
Accessible surface: 816.004	Positive charged surface: 543.47	Negative charged surface: 272.534	Volume: 454.25
Hydrophobic surface: 745.41	Hydrophilic surface: 70.594

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

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:

MMs03958188
VITASM-ZINC04700407