MMsINC Database Search


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MMsINC code: MMs02672661

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(N)C(C(CC)C)c1ccccc1

InChI:

InChI=1/C12H17NO/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H2,13,14)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1209 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.4459	SlogP: 2.3016	Reactive groups: 0

Topological Properties
Globularity: 0.227476	Sterimol/B1: 2.46043	Sterimol/B2: 3.67961	Sterimol/B3: 3.89092
Sterimol/B4: 7.42535	Sterimol/L: 10.8535

Surface and Volume Properties
Accessible surface: 403.592	Positive charged surface: 262.885	Negative charged surface: 140.707	Volume: 206.625
Hydrophobic surface: 278.892	Hydrophilic surface: 124.7

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.