MMsINC Database Search


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MMsINC code: MMs01181950

Type: Neutral
Formula: C₂₁H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)Cc1ccncc1)CCc1cccnc1

InChI:

InChI=1/C21H21N3O/c25-21(9-8-18-7-4-12-23-15-18)24(16-19-5-2-1-3-6-19)17-20-10-13-22-14-11-20/h1-7,10-15H,8-9,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6055 kcal/mol

Physical Properties
Molecular Weight: 331.419 g/mol	logS: -2.38793	SlogP: 4.17097	Reactive groups: 0

Topological Properties
Globularity: 0.0831807	Sterimol/B1: 2.82839	Sterimol/B2: 2.84823	Sterimol/B3: 4.1802
Sterimol/B4: 9.43974	Sterimol/L: 15.6527

Surface and Volume Properties
Accessible surface: 594.813	Positive charged surface: 405.901	Negative charged surface: 188.912	Volume: 340.375
Hydrophobic surface: 526.992	Hydrophilic surface: 67.821

Pharmacophoric Properties
Hydrogen bond donors: 0	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.