MMsINC Database Search


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MMsINC code: MMs03523692

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(N(C)C)NCCc1ccc(cc1)C

InChI:

InChI=1/C12H18N2O/c1-10-4-6-11(7-5-10)8-9-13-12(15)14(2)3/h4-7H,8-9H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7204 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.80163	SlogP: 1.80869	Reactive groups: 0

Topological Properties
Globularity: 0.0623452	Sterimol/B1: 3.16819	Sterimol/B2: 3.61599	Sterimol/B3: 3.62303
Sterimol/B4: 3.78345	Sterimol/L: 15.4115

Surface and Volume Properties
Accessible surface: 469.025	Positive charged surface: 346.189	Negative charged surface: 122.836	Volume: 223.625
Hydrophobic surface: 428.384	Hydrophilic surface: 40.641

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.