MMsINC Database Search


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MMsINC code: MMs03028413

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

OCCN1CCN(CC1)C(Cc1ccccc1)C

InChI:

InChI=1/C15H24N2O/c1-14(13-15-5-3-2-4-6-15)17-9-7-16(8-10-17)11-12-18/h2-6,14,18H,7-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.265 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -1.4892	SlogP: 1.22747	Reactive groups: 0

Topological Properties
Globularity: 0.137698	Sterimol/B1: 2.22053	Sterimol/B2: 3.18881	Sterimol/B3: 4.18916
Sterimol/B4: 7.90419	Sterimol/L: 14.3517

Surface and Volume Properties
Accessible surface: 495.622	Positive charged surface: 370.849	Negative charged surface: 124.773	Volume: 268.625
Hydrophobic surface: 424.379	Hydrophilic surface: 71.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03028414
PUBCHEM-ZINC03632962