MMsINC Database Search


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MMsINC code: MMs03369355

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCCCC1C)CCc1ccccc1

InChI:

InChI=1/C16H23NO/c1-13-7-5-6-10-15(13)17-16(18)12-11-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,17,18)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8557 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -3.14731	SlogP: 3.31407	Reactive groups: 0

Topological Properties
Globularity: 0.0457581	Sterimol/B1: 2.17877	Sterimol/B2: 2.84336	Sterimol/B3: 3.58835
Sterimol/B4: 6.56691	Sterimol/L: 16.5916

Surface and Volume Properties
Accessible surface: 520.216	Positive charged surface: 358.601	Negative charged surface: 161.615	Volume: 267.875
Hydrophobic surface: 464.723	Hydrophilic surface: 55.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.