MMsINC Database Search


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MMsINC code: MMs00098414

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C21H17N3O2/c1-26-18-9-5-7-16(13-18)21(25)22-17-8-4-6-15(12-17)19-14-24-11-3-2-10-20(24)23-19/h2-14H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8835 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.03127	SlogP: 4.3085	Reactive groups: 0

Topological Properties
Globularity: 0.0121858	Sterimol/B1: 2.26041	Sterimol/B2: 3.09377	Sterimol/B3: 3.39409
Sterimol/B4: 9.06003	Sterimol/L: 18.402

Surface and Volume Properties
Accessible surface: 617.966	Positive charged surface: 359.147	Negative charged surface: 258.819	Volume: 333.25
Hydrophobic surface: 542.165	Hydrophilic surface: 75.801

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.