MMsINC Database Search


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MMsINC code: MMs00459189

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N2CCCc3c2c(-c2n(nc(c12)C)-c1ccccc1)ccc3

InChI:

InChI=1/C20H17N3O/c1-13-17-19(23(21-13)15-9-3-2-4-10-15)16-11-5-7-14-8-6-12-22(18(14)16)20(17)24/h2-5,7,9-11H,6,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.727 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.8515	SlogP: 3.75409	Reactive groups: 0

Topological Properties
Globularity: 0.0571937	Sterimol/B1: 2.03464	Sterimol/B2: 2.98204	Sterimol/B3: 3.40809
Sterimol/B4: 9.86199	Sterimol/L: 14.3085

Surface and Volume Properties
Accessible surface: 530.081	Positive charged surface: 327.973	Negative charged surface: 202.108	Volume: 304.125
Hydrophobic surface: 481.95	Hydrophilic surface: 48.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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.