MMsINC Database Search


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MMsINC code: MMs02797916

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1Nc1ccc(cc1)C

InChI:

InChI=1/C21H21N3O/c1-16-9-11-18(12-10-16)24-20-19(8-5-14-22-20)21(25)23-15-13-17-6-3-2-4-7-17/h2-12,14H,13,15H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6631 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -4.50774	SlogP: 4.10609	Reactive groups: 0

Topological Properties
Globularity: 0.0325168	Sterimol/B1: 2.62647	Sterimol/B2: 3.56526	Sterimol/B3: 3.64047
Sterimol/B4: 8.45157	Sterimol/L: 19.4333

Surface and Volume Properties
Accessible surface: 633.387	Positive charged surface: 398.901	Negative charged surface: 234.486	Volume: 337.125
Hydrophobic surface: 580.201	Hydrophilic surface: 53.186

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.