MMsINC Database Search


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MMsINC code: MMs00352357

Type: Ionized
Formula: C₂₃H₃₀N₃O+

SMILES:

O=C(N(Cc1ccccc1)CC[NH+](C)C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H29N3O/c1-25(2)15-16-26(18-19-9-4-3-5-10-19)23(27)14-8-11-20-17-24-22-13-7-6-12-21(20)22/h3-7,9-10,12-13,17,24H,8,11,14-16,18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0716 kcal/mol

Physical Properties
Molecular Weight: 364.513 g/mol	logS: -3.50148	SlogP: 2.93027	Reactive groups: 0

Topological Properties
Globularity: 0.0675829	Sterimol/B1: 2.10715	Sterimol/B2: 3.84777	Sterimol/B3: 3.97117
Sterimol/B4: 10.8555	Sterimol/L: 17.4839

Surface and Volume Properties
Accessible surface: 698.833	Positive charged surface: 492.604	Negative charged surface: 202.428	Volume: 393.5
Hydrophobic surface: 565.662	Hydrophilic surface: 133.171

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:

MMs00352356
ASINEX-ZINC04559844