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MMsINC code: MMs01052368

Type: Ionized
Formula: C₂₃H₃₆N₃O₃+

SMILES:

O(C(=O)Cc1ccc(NC(=O)N2CCC(CC2)C[NH+]2CCC(CC2)C)cc1)CC

InChI:

InChI=1/C23H35N3O3/c1-3-29-22(27)16-19-4-6-21(7-5-19)24-23(28)26-14-10-20(11-15-26)17-25-12-8-18(2)9-13-25/h4-7,18,20H,3,8-17H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8612 kcal/mol

Physical Properties
Molecular Weight: 402.559 g/mol	logS: -3.86419	SlogP: 2.35087	Reactive groups: 1

Topological Properties
Globularity: 0.0288881	Sterimol/B1: 3.19611	Sterimol/B2: 3.74728	Sterimol/B3: 4.36657
Sterimol/B4: 6.46055	Sterimol/L: 24.4487

Surface and Volume Properties
Accessible surface: 764.441	Positive charged surface: 592.259	Negative charged surface: 172.182	Volume: 420
Hydrophobic surface: 632.635	Hydrophilic surface: 131.806

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

search links for this molecule:

Parent related molecule:

MMs01052367
CHEMDIV-ZINC06877205