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MMsINC code: MMs01177529

Type: Ionized
Formula: C₂₃H₃₀N₃O+

SMILES:

O=C(N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)C[NH2+]C(C)C

InChI:

InChI=1/C23H29N3O/c1-17(2)24-15-23(27)26(16-19-10-8-18(3)9-11-19)13-12-20-14-25-22-7-5-4-6-21(20)22/h4-11,14,17,24-25H,12-13,15-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3447 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -4.41518	SlogP: 3.28579	Reactive groups: 0

Topological Properties
Globularity: 0.0750595	Sterimol/B1: 2.48875	Sterimol/B2: 2.74507	Sterimol/B3: 4.8991
Sterimol/B4: 10.8914	Sterimol/L: 17.4603

Surface and Volume Properties
Accessible surface: 693.314	Positive charged surface: 458.348	Negative charged surface: 230.44	Volume: 393.25
Hydrophobic surface: 562.328	Hydrophilic surface: 130.986

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

MMs01177528
COMGENEX-ZINC06670524