MMsINC Database Search


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MMsINC code: MMs00106305

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

OC1(N(Cc2ccccc2)C(=O)c2c1cccc2)c1[nH]ccn1

InChI:

InChI=1/C18H15N3O2/c22-16-14-8-4-5-9-15(14)18(23,17-19-10-11-20-17)21(16)12-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.108 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.37268	SlogP: 2.837	Reactive groups: 0

Topological Properties
Globularity: 0.188611	Sterimol/B1: 2.77572	Sterimol/B2: 4.8095	Sterimol/B3: 5.18368
Sterimol/B4: 5.99613	Sterimol/L: 13.1349

Surface and Volume Properties
Accessible surface: 515.735	Positive charged surface: 313.002	Negative charged surface: 202.733	Volume: 289.125
Hydrophobic surface: 410.067	Hydrophilic surface: 105.668

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.