MMsINC Database Search


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MMsINC code: MMs02106960

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1NC=C(C=C1)c1nc2cc(C)c(cc2n1Cc1ccccc1)C

InChI:

InChI=1/C21H19N3O/c1-14-10-18-19(11-15(14)2)24(13-16-6-4-3-5-7-16)21(23-18)17-8-9-20(25)22-12-17/h3-12H,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3975 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.3291	SlogP: 3.99474	Reactive groups: 0

Topological Properties
Globularity: 0.117675	Sterimol/B1: 2.6789	Sterimol/B2: 2.71914	Sterimol/B3: 4.60971
Sterimol/B4: 7.90071	Sterimol/L: 15.1919

Surface and Volume Properties
Accessible surface: 572.183	Positive charged surface: 325.044	Negative charged surface: 247.139	Volume: 327.375
Hydrophobic surface: 461.55	Hydrophilic surface: 110.633

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.