MMsINC Database Search


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MMsINC code: MMs01180085

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N(Cc1cccnc1)CCCc1ccccc1)c1n(cnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.477 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -2.61707	SlogP: 3.71587	Reactive groups: 0

Topological Properties
Globularity: 0.0820881	Sterimol/B1: 2.46533	Sterimol/B2: 3.18232	Sterimol/B3: 3.91932
Sterimol/B4: 9.72125	Sterimol/L: 16.4389

Surface and Volume Properties
Accessible surface: 597.032	Positive charged surface: 425.683	Negative charged surface: 171.349	Volume: 336.5
Hydrophobic surface: 533.484	Hydrophilic surface: 63.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.