MMsINC Database Search


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MMsINC code: MMs02793593

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NC(CC)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H21NO/c1-5-11(4)15-14(16)13-8-6-12(7-9-13)10(2)3/h6-11H,5H2,1-4H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4329 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.89156	SlogP: 3.3383	Reactive groups: 0

Topological Properties
Globularity: 0.0816736	Sterimol/B1: 2.41201	Sterimol/B2: 2.4918	Sterimol/B3: 4.26661
Sterimol/B4: 5.82898	Sterimol/L: 14.262

Surface and Volume Properties
Accessible surface: 486.208	Positive charged surface: 321.419	Negative charged surface: 164.789	Volume: 245
Hydrophobic surface: 371.921	Hydrophilic surface: 114.287

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.