MMsINC Database Search


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MMsINC code: MMs02120135

Type: Ionized
Formula: C₂₃H₂₅N₄O₃+

SMILES:

O=C(c1ccccc1)c1cc(n(c1)C)C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C23H24N4O3/c1-24-16-19(23(28)18-5-3-2-4-6-18)15-22(24)17-25-11-13-26(14-12-25)20-7-9-21(10-8-20)27(29)30/h2-10,15-16H,11-14,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.089 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -4.45572	SlogP: 2.695	Reactive groups: 0

Topological Properties
Globularity: 0.071843	Sterimol/B1: 2.19336	Sterimol/B2: 2.66944	Sterimol/B3: 6.55814
Sterimol/B4: 6.72406	Sterimol/L: 22.1118

Surface and Volume Properties
Accessible surface: 694.542	Positive charged surface: 424.506	Negative charged surface: 270.036	Volume: 397.125
Hydrophobic surface: 536.031	Hydrophilic surface: 158.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02120134
KEYORGANICS-ZINC04054197