MMsINC Database Search


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MMsINC code: MMs00399544

Type: Ionized
Formula: C₂₀H₂₃N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1cc2nc([nH]c2cc1)C

InChI:

InChI=1/C20H22N4O/c1-15-21-18-8-7-17(13-19(18)22-15)20(25)24-11-9-23(10-12-24)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4474 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -3.62725	SlogP: 1.67862	Reactive groups: 0

Topological Properties
Globularity: 0.0808068	Sterimol/B1: 2.73354	Sterimol/B2: 2.82595	Sterimol/B3: 4.798
Sterimol/B4: 8.15667	Sterimol/L: 16.8548

Surface and Volume Properties
Accessible surface: 623.894	Positive charged surface: 420.54	Negative charged surface: 203.354	Volume: 338
Hydrophobic surface: 522.494	Hydrophilic surface: 101.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00399543
ASINEX-ZINC04902684