MMsINC Database Search


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MMsINC code: MMs01310151

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCC(CCC)CC)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-3-8-12(4-2)11-15-14(16)13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3109 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.80742	SlogP: 3.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0523174	Sterimol/B1: 2.34731	Sterimol/B2: 2.65111	Sterimol/B3: 3.86192
Sterimol/B4: 6.94456	Sterimol/L: 15.1367

Surface and Volume Properties
Accessible surface: 492.903	Positive charged surface: 322.647	Negative charged surface: 170.257	Volume: 245
Hydrophobic surface: 407.787	Hydrophilic surface: 85.116

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.