MMsINC Database Search


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MMsINC code: MMs02235727

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

Oc1cc(ccc1)C(N(C)C)C

InChI:

InChI=1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6154 kcal/mol

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.22159	SlogP: 2.1103	Reactive groups: 0

Topological Properties
Globularity: 0.220214	Sterimol/B1: 2.34341	Sterimol/B2: 2.77074	Sterimol/B3: 4.31698
Sterimol/B4: 5.61768	Sterimol/L: 10.981

Surface and Volume Properties
Accessible surface: 374.436	Positive charged surface: 282.954	Negative charged surface: 91.4815	Volume: 178
Hydrophobic surface: 304.594	Hydrophilic surface: 69.842

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

MMs02235728
NCID-ZINC01577510