MMsINC Database Search


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MMsINC code: MMs00053389

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O(C)c1ccc(cc1)C1NCCCC1

InChI:

InChI=1/C12H17NO/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12/h5-8,12-13H,2-4,9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4754 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.92991	SlogP: 2.6053	Reactive groups: 0

Topological Properties
Globularity: 0.0923985	Sterimol/B1: 2.50138	Sterimol/B2: 3.22166	Sterimol/B3: 3.44193
Sterimol/B4: 4.77778	Sterimol/L: 13.9525

Surface and Volume Properties
Accessible surface: 421.239	Positive charged surface: 327.239	Negative charged surface: 93.9995	Volume: 205.75
Hydrophobic surface: 390.726	Hydrophilic surface: 30.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00053390
APOLLO-ZINC02556280