MMsINC Database Search


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MMsINC code: MMs00239848

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCCCC1)c1ccc(nc1)Nc1cc(ccc1)C

InChI:

InChI=1/C18H21N3O/c1-14-6-5-7-16(12-14)20-17-9-8-15(13-19-17)18(22)21-10-3-2-4-11-21/h5-9,12-13H,2-4,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0299 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.32653	SlogP: 3.75972	Reactive groups: 0

Topological Properties
Globularity: 0.0452925	Sterimol/B1: 2.02641	Sterimol/B2: 3.23771	Sterimol/B3: 3.42021
Sterimol/B4: 6.7392	Sterimol/L: 16.3995

Surface and Volume Properties
Accessible surface: 559.106	Positive charged surface: 389.915	Negative charged surface: 169.192	Volume: 298.625
Hydrophobic surface: 495.653	Hydrophilic surface: 63.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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.