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MMsINC code: MMs02217115

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NCCN(C)C)Cc1ccccc1

InChI:

InChI=1/C12H18N2O/c1-14(2)9-8-13-12(15)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0539 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.49037	SlogP: 0.90687	Reactive groups: 0

Topological Properties
Globularity: 0.0542729	Sterimol/B1: 2.90719	Sterimol/B2: 3.10303	Sterimol/B3: 3.68584
Sterimol/B4: 4.31081	Sterimol/L: 15.6549

Surface and Volume Properties
Accessible surface: 467.42	Positive charged surface: 358.881	Negative charged surface: 108.539	Volume: 225.75
Hydrophobic surface: 420.641	Hydrophilic surface: 46.779

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

MMs02217116
NCID-ZINC00451723