MMsINC Database Search


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MMsINC code: MMs00239876

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(NC1CCCC1)c1ccc(nc1)Nc1ccc(cc1)C

InChI:

InChI=1/C18H21N3O/c1-13-6-9-16(10-7-13)20-17-11-8-14(12-19-17)18(22)21-15-4-2-3-5-15/h6-12,15H,2-5H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5187 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.63429	SlogP: 3.80602	Reactive groups: 0

Topological Properties
Globularity: 0.0357013	Sterimol/B1: 2.36241	Sterimol/B2: 3.25513	Sterimol/B3: 3.65449
Sterimol/B4: 8.18454	Sterimol/L: 16.5404

Surface and Volume Properties
Accessible surface: 573.329	Positive charged surface: 386.909	Negative charged surface: 186.42	Volume: 300.625
Hydrophobic surface: 510.507	Hydrophilic surface: 62.822

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.