MMsINC Database Search


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MMsINC code: MMs03040755

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

OC(CN1CCNCC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C15H24N2O/c1-11-8-12(2)15(13(3)9-11)14(18)10-17-6-4-16-5-7-17/h8-9,14,16,18H,4-7,10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.231 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -2.39133	SlogP: 1.64596	Reactive groups: 0

Topological Properties
Globularity: 0.0641055	Sterimol/B1: 2.80977	Sterimol/B2: 4.28564	Sterimol/B3: 4.52566
Sterimol/B4: 4.98908	Sterimol/L: 14.9339

Surface and Volume Properties
Accessible surface: 491.8	Positive charged surface: 364.85	Negative charged surface: 126.95	Volume: 264.75
Hydrophobic surface: 431.178	Hydrophilic surface: 60.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03040756
PUBCHEM-ZINC03680121