MMsINC Database Search


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MMsINC code: MMs00318735

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1ccc(nc1)NC1CCCC1

InChI:

InChI=1/C18H21N3O/c22-18(20-12-14-6-2-1-3-7-14)15-10-11-17(19-13-15)21-16-8-4-5-9-16/h1-3,6-7,10-11,13,16H,4-5,8-9,12H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2131 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.10441	SlogP: 3.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0462956	Sterimol/B1: 2.27159	Sterimol/B2: 3.60773	Sterimol/B3: 3.63954
Sterimol/B4: 6.25525	Sterimol/L: 18.3271

Surface and Volume Properties
Accessible surface: 582.775	Positive charged surface: 386.656	Negative charged surface: 196.119	Volume: 301.125
Hydrophobic surface: 497.841	Hydrophilic surface: 84.934

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.