MMsINC Database Search


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MMsINC code: MMs00966657

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1N(C(Nc2ccccc2C)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C20H17N3O/c1-14-7-2-5-11-18(14)22-19-16-9-3-4-10-17(16)20(24)23(19)15-8-6-12-21-13-15/h2-13,19,22H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.12 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -3.74514	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.180908	Sterimol/B1: 2.06772	Sterimol/B2: 2.93192	Sterimol/B3: 6.70546
Sterimol/B4: 8.78322	Sterimol/L: 13.6983

Surface and Volume Properties
Accessible surface: 537.549	Positive charged surface: 316.576	Negative charged surface: 220.973	Volume: 307.875
Hydrophobic surface: 482.468	Hydrophilic surface: 55.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.