MMsINC Database Search


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MMsINC code: MMs01180083

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)C1CC1)c1n(cnc1)C

InChI:

InChI=1/C18H18N4O/c1-21-12-19-10-17(21)18(23)22(15-6-7-15)11-13-8-14-4-2-3-5-16(14)20-9-13/h2-5,8-10,12,15H,6-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.528 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -2.98499	SlogP: 3.3987	Reactive groups: 0

Topological Properties
Globularity: 0.115163	Sterimol/B1: 3.66177	Sterimol/B2: 3.93963	Sterimol/B3: 4.07096
Sterimol/B4: 7.44223	Sterimol/L: 14.9663

Surface and Volume Properties
Accessible surface: 534.369	Positive charged surface: 362.595	Negative charged surface: 167.579	Volume: 301.375
Hydrophobic surface: 430.548	Hydrophilic surface: 103.821

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.