MMsINC Database Search


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MMsINC code: MMs00239881

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2221 kcal/mol

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

Topological Properties
Globularity: 0.0288836	Sterimol/B1: 2.31349	Sterimol/B2: 3.563	Sterimol/B3: 3.67209
Sterimol/B4: 8.53335	Sterimol/L: 19.9869

Surface and Volume Properties
Accessible surface: 634.957	Positive charged surface: 392.859	Negative charged surface: 242.098	Volume: 339.25
Hydrophobic surface: 563.994	Hydrophilic surface: 70.963

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.