MMsINC Database Search


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MMsINC code: MMs00620629

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C21H17N3O2/c1-26-18-11-7-16(8-12-18)21(25)22-17-9-5-15(6-10-17)19-14-24-13-3-2-4-20(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)=100.855 kcal/mol

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

Topological Properties
Globularity: 0.00778057	Sterimol/B1: 2.49416	Sterimol/B2: 3.19169	Sterimol/B3: 3.26009
Sterimol/B4: 4.78882	Sterimol/L: 22.043

Surface and Volume Properties
Accessible surface: 619.891	Positive charged surface: 362.016	Negative charged surface: 257.874	Volume: 331.75
Hydrophobic surface: 544.647	Hydrophilic surface: 75.244

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.