MMsINC Database Search


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MMsINC code: MMs02900381

Type: Neutral
Formula: C₁₂H₁₉NO

SMILES:

O(C)c1ccc(cc1)CCNC(C)C

InChI:

InChI=1/C12H19NO/c1-10(2)13-9-8-11-4-6-12(14-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4142 kcal/mol

Physical Properties
Molecular Weight: 193.29 g/mol	logS: -1.89165	SlogP: 2.23567	Reactive groups: 0

Topological Properties
Globularity: 0.0629861	Sterimol/B1: 2.31731	Sterimol/B2: 3.03675	Sterimol/B3: 4.38467
Sterimol/B4: 4.66255	Sterimol/L: 15.2203

Surface and Volume Properties
Accessible surface: 457.727	Positive charged surface: 331.111	Negative charged surface: 126.616	Volume: 218.625
Hydrophobic surface: 388.426	Hydrophilic surface: 69.301

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

MMs02900382
PUBCHEM-ZINC02555554