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MMsINC code: MMs01674385

Type: Ionized
Formula: C₂₅H₂₅N₂O₂+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)C=O

InChI:

InChI=1/C25H24N2O2/c28-19-20-11-13-23(14-12-20)25(29)27-17-15-26(16-18-27)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,24H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.942 kcal/mol

Physical Properties
Molecular Weight: 385.487 g/mol	logS: -4.98927	SlogP: 2.7249	Reactive groups: 1

Topological Properties
Globularity: 0.0979027	Sterimol/B1: 2.33658	Sterimol/B2: 3.60564	Sterimol/B3: 3.99267
Sterimol/B4: 9.29473	Sterimol/L: 17.9956

Surface and Volume Properties
Accessible surface: 674.2	Positive charged surface: 423.17	Negative charged surface: 251.03	Volume: 396.75
Hydrophobic surface: 569.528	Hydrophilic surface: 104.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01674384
ENAMINE-ZINC06560512