MMsINC Database Search


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MMsINC code: MMs02797972

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1ccc(nc1)Nc1cccc(C)c1C

InChI:

InChI=1/C21H21N3O/c1-15-7-6-10-19(16(15)2)24-20-12-11-18(14-22-20)21(25)23-13-17-8-4-3-5-9-17/h3-12,14H,13H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4122 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.60674	SlogP: 4.63844	Reactive groups: 0

Topological Properties
Globularity: 0.0389204	Sterimol/B1: 3.17936	Sterimol/B2: 3.38982	Sterimol/B3: 3.99725
Sterimol/B4: 7.42456	Sterimol/L: 17.6239

Surface and Volume Properties
Accessible surface: 623.727	Positive charged surface: 381.964	Negative charged surface: 241.763	Volume: 336.625
Hydrophobic surface: 555.69	Hydrophilic surface: 68.037

Pharmacophoric Properties
Hydrogen bond donors: 2	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.