MMsINC Database Search


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MMsINC code: MMs02234206

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

OCCN1CCN(CC1)c1cc(ccc1)C

InChI:

InChI=1/C13H20N2O/c1-12-3-2-4-13(11-12)15-7-5-14(6-8-15)9-10-16/h2-4,11,16H,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.753 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -1.6304	SlogP: 1.10932	Reactive groups: 0

Topological Properties
Globularity: 0.0542555	Sterimol/B1: 2.49307	Sterimol/B2: 3.36784	Sterimol/B3: 3.47618
Sterimol/B4: 5.83474	Sterimol/L: 14.597

Surface and Volume Properties
Accessible surface: 463.655	Positive charged surface: 356.362	Negative charged surface: 107.293	Volume: 235.125
Hydrophobic surface: 400.483	Hydrophilic surface: 63.172

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

MMs02234207
NCID-ZINC01575359