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CHEMDIV-ZINC06797241

MMsINC code: MMs01025731

Type: Ionized
Formula: C₂₄H₂₆N₅O₂+

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H25N5O2/c30-22(26-19-10-14-27(15-11-19)16-18-6-2-1-3-7-18)17-29-23-20(8-4-12-25-23)28-13-5-9-21(28)24(29)31/h1-9,12-13,19H,10-11,14-17H2,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.048 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -3.33686	SlogP: 1.4626	Reactive groups: 0

Topological Properties
Globularity: 0.0626599	Sterimol/B1: 3.12991	Sterimol/B2: 3.87644	Sterimol/B3: 3.91565
Sterimol/B4: 7.83464	Sterimol/L: 19.3333

Surface and Volume Properties
Accessible surface: 704.468	Positive charged surface: 458.136	Negative charged surface: 246.331	Volume: 409.875
Hydrophobic surface: 569.921	Hydrophilic surface: 134.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01025730
CHEMDIV-ZINC06797241