MMsINC Database Search


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MMsINC code: MMs03031310

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N)c1cc(ccc1)-c1n(Nc2cc(ccc2)C)cnc1C

InChI:

InChI=1/C18H18N4O/c1-12-5-3-8-16(9-12)21-22-11-20-13(2)17(22)14-6-4-7-15(10-14)18(19)23/h3-11,21H,1-2H3,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9365 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.83887	SlogP: 3.14104	Reactive groups: 0

Topological Properties
Globularity: 0.0614078	Sterimol/B1: 2.40884	Sterimol/B2: 2.6066	Sterimol/B3: 4.91205
Sterimol/B4: 7.75173	Sterimol/L: 16.154

Surface and Volume Properties
Accessible surface: 557.578	Positive charged surface: 334.236	Negative charged surface: 223.342	Volume: 302.625
Hydrophobic surface: 422.648	Hydrophilic surface: 134.93

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