MMsINC Database Search


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MMsINC code: MMs00832853

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O/c1-15-7-9-16(10-8-15)21(25)23-17-11-12-20-19(13-17)22-14-24(20)18-5-3-2-4-6-18/h2-14H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.221 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.96636	SlogP: 4.58622	Reactive groups: 0

Topological Properties
Globularity: 0.0227364	Sterimol/B1: 2.95239	Sterimol/B2: 3.25552	Sterimol/B3: 3.52766
Sterimol/B4: 4.95063	Sterimol/L: 19.9602

Surface and Volume Properties
Accessible surface: 595.108	Positive charged surface: 337.12	Negative charged surface: 257.989	Volume: 325.125
Hydrophobic surface: 530.588	Hydrophilic surface: 64.52

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