MMsINC Database Search


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MMsINC code: MMs00261963

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NC(CCCCC)C)Cc1ccccc1

InChI:

InChI=1/C15H23NO/c1-3-4-6-9-13(2)16-15(17)12-14-10-7-5-8-11-14/h5,7-8,10-11,13H,3-4,6,9,12H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1592 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.99433	SlogP: 3.31407	Reactive groups: 0

Topological Properties
Globularity: 0.0492182	Sterimol/B1: 2.77223	Sterimol/B2: 3.16164	Sterimol/B3: 3.32994
Sterimol/B4: 6.96466	Sterimol/L: 16.3956

Surface and Volume Properties
Accessible surface: 530.402	Positive charged surface: 372.832	Negative charged surface: 157.57	Volume: 264
Hydrophobic surface: 456.104	Hydrophilic surface: 74.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.