MMsINC Database Search


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MMsINC code: MMs02334658

Type: Neutral
Formula: C₁₅H₂₅NO

SMILES:

Oc1ccc(cc1CN(CC)CC)CCCC

InChI:

InChI=1/C15H25NO/c1-4-7-8-13-9-10-15(17)14(11-13)12-16(5-2)6-3/h9-11,17H,4-8,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4372 kcal/mol

Physical Properties
Molecular Weight: 235.371 g/mol	logS: -3.56838	SlogP: 3.84297	Reactive groups: 0

Topological Properties
Globularity: 0.0815451	Sterimol/B1: 2.45305	Sterimol/B2: 3.45384	Sterimol/B3: 4.38561
Sterimol/B4: 6.88216	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 509.345	Positive charged surface: 378.925	Negative charged surface: 130.42	Volume: 266.375
Hydrophobic surface: 410.281	Hydrophilic surface: 99.064

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

MMs02334659
NCID-ZINC01706285