MMsINC Database Search


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MMsINC code: MMs02245954

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(C)c1cc(N)c(cc1)C

InChI:

InChI=1/C9H11NO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2341 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.5785	SlogP: 1.77982	Reactive groups: 0

Topological Properties
Globularity: 0.0219684	Sterimol/B1: 2.37974	Sterimol/B2: 2.51205	Sterimol/B3: 3.01547
Sterimol/B4: 5.00899	Sterimol/L: 11.1445

Surface and Volume Properties
Accessible surface: 346.806	Positive charged surface: 209.468	Negative charged surface: 137.339	Volume: 157.625
Hydrophobic surface: 253.788	Hydrophilic surface: 93.018

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.