MMsINC Database Search


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MMsINC code: MMs02096403

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C1NC=CC=C1c1nc2c(n1Cc1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7599 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.85518	SlogP: 3.68632	Reactive groups: 0

Topological Properties
Globularity: 0.156114	Sterimol/B1: 2.86244	Sterimol/B2: 3.86695	Sterimol/B3: 3.9791
Sterimol/B4: 9.26474	Sterimol/L: 13.189

Surface and Volume Properties
Accessible surface: 550.638	Positive charged surface: 307.688	Negative charged surface: 242.95	Volume: 311.25
Hydrophobic surface: 457.401	Hydrophilic surface: 93.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.