MMsINC Database Search


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MMsINC code: MMs02370578

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCCCC)c1ccccc1C

InChI:

InChI=1/C12H17NO/c1-3-4-9-13-12(14)11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6798 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.04913	SlogP: 2.52492	Reactive groups: 0

Topological Properties
Globularity: 0.0205717	Sterimol/B1: 2.42085	Sterimol/B2: 2.56117	Sterimol/B3: 4.22491
Sterimol/B4: 4.58956	Sterimol/L: 14.6152

Surface and Volume Properties
Accessible surface: 441.509	Positive charged surface: 300.206	Negative charged surface: 141.303	Volume: 209.375
Hydrophobic surface: 385.743	Hydrophilic surface: 55.766

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