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CHEMDIV-ZINC06913266

MMsINC code: MMs01060067

Type: Ionized
Formula: C₂₅H₃₃N₄O+

SMILES:

O=C(NCCN1CC[NH+](CC1)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C25H32N4O/c1-19-20(2)29(18-21-7-5-4-6-8-21)24-10-9-22(17-23(19)24)25(30)26-11-12-28-15-13-27(3)14-16-28/h4-10,17H,11-16,18H2,1-3H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1051 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.566 g/mol	logS: -3.87691	SlogP: 2.13294	Reactive groups: 0

Topological Properties
Globularity: 0.034657	Sterimol/B1: 2.23817	Sterimol/B2: 3.22672	Sterimol/B3: 4.3378
Sterimol/B4: 8.40984	Sterimol/L: 22.6237

Surface and Volume Properties
Accessible surface: 736.422	Positive charged surface: 543.463	Negative charged surface: 187.792	Volume: 434
Hydrophobic surface: 630.719	Hydrophilic surface: 105.703

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:

MMs01060066
CHEMDIV-ZINC06913266