MMsINC Database Search


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MMsINC code: MMs02880322

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1cc(ccc1)C)NCCC

InChI:

InChI=1/C11H16N2O/c1-3-7-12-11(14)13-10-6-4-5-9(2)8-10/h4-6,8H,3,7H2,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2521 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.43109	SlogP: 2.52652	Reactive groups: 0

Topological Properties
Globularity: 0.0244634	Sterimol/B1: 2.55693	Sterimol/B2: 3.04943	Sterimol/B3: 3.69101
Sterimol/B4: 4.36585	Sterimol/L: 15.3299

Surface and Volume Properties
Accessible surface: 442.44	Positive charged surface: 302.773	Negative charged surface: 139.667	Volume: 205.375
Hydrophobic surface: 353.895	Hydrophilic surface: 88.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.