MMsINC Database Search


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MMsINC code: MMs01533037

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

O(C)c1cc(ccc1)C(N(C)C)CN

InChI:

InChI=1/C11H18N2O/c1-13(2)11(8-12)9-5-4-6-10(7-9)14-3/h4-7,11H,8,12H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7828 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -0.99807	SlogP: 1.3521	Reactive groups: 0

Topological Properties
Globularity: 0.229455	Sterimol/B1: 2.4586	Sterimol/B2: 3.0869	Sterimol/B3: 4.79146
Sterimol/B4: 5.3904	Sterimol/L: 11.7549

Surface and Volume Properties
Accessible surface: 419.165	Positive charged surface: 351.46	Negative charged surface: 67.705	Volume: 208.625
Hydrophobic surface: 346.111	Hydrophilic surface: 73.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01533038
ENAMINE-ZINC04200312