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MMsINC code: MMs01267079

Type: Ionized
Formula: C₂₅H₂₅N₄O+

SMILES:

O=C(Nc1ccccc1C#N)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H24N4O/c26-19-22-13-7-8-14-23(22)27-25(30)29-17-15-28(16-18-29)24(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,24H,15-18H2,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4316 kcal/mol

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -5.23127	SlogP: 3.17578	Reactive groups: 0

Topological Properties
Globularity: 0.0764345	Sterimol/B1: 2.25576	Sterimol/B2: 3.55866	Sterimol/B3: 4.31695
Sterimol/B4: 9.51137	Sterimol/L: 18.1699

Surface and Volume Properties
Accessible surface: 688.824	Positive charged surface: 424.206	Negative charged surface: 264.618	Volume: 408
Hydrophobic surface: 575.47	Hydrophilic surface: 113.354

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:

MMs01267078
ENAMINE-ZINC02638189