MMsINC Database Search


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MMsINC code: MMs00592569

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(N1CCCc2c1cccc2)c1cc2nccnc2cc1

InChI:

InChI=1/C18H15N3O/c22-18(14-7-8-15-16(12-14)20-10-9-19-15)21-11-3-5-13-4-1-2-6-17(13)21/h1-2,4,6-10,12H,3,5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.784 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -2.93372	SlogP: 3.22277	Reactive groups: 0

Topological Properties
Globularity: 0.0468952	Sterimol/B1: 3.16325	Sterimol/B2: 3.40667	Sterimol/B3: 3.51271
Sterimol/B4: 5.9576	Sterimol/L: 16.2284

Surface and Volume Properties
Accessible surface: 503.302	Positive charged surface: 333.016	Negative charged surface: 170.287	Volume: 276.875
Hydrophobic surface: 435.86	Hydrophilic surface: 67.442

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.