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MMsINC code: MMs01692766

Type: Ionized
Formula: C₂₃H₂₅N₄O+

SMILES:

O=C(Nc1ccccc1)c1ccc(cc1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H24N4O/c28-23(25-21-6-2-1-3-7-21)20-11-9-19(10-12-20)18-26-14-16-27(17-15-26)22-8-4-5-13-24-22/h1-13H,14-18H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.419 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -4.12564	SlogP: 2.5054	Reactive groups: 0

Topological Properties
Globularity: 0.0316518	Sterimol/B1: 3.09835	Sterimol/B2: 3.62156	Sterimol/B3: 4.23155
Sterimol/B4: 6.57809	Sterimol/L: 21.642

Surface and Volume Properties
Accessible surface: 680.914	Positive charged surface: 464.509	Negative charged surface: 216.405	Volume: 384.625
Hydrophobic surface: 597.676	Hydrophilic surface: 83.238

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:

MMs01692765
ENAMINE-ZINC06652192