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NCID-ZINC01733418

MMsINC code: MMs02355902

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

OCCNCCc1ccccc1

InChI:

InChI=1/C10H15NO/c12-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4419 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -0.98431	SlogP: 0.81097	Reactive groups: 0

Topological Properties
Globularity: 0.0607314	Sterimol/B1: 2.48575	Sterimol/B2: 3.57017	Sterimol/B3: 3.61316
Sterimol/B4: 3.64525	Sterimol/L: 13.7173

Surface and Volume Properties
Accessible surface: 408.335	Positive charged surface: 290.592	Negative charged surface: 117.743	Volume: 182.625
Hydrophobic surface: 338.772	Hydrophilic surface: 69.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02355903
NCID-ZINC01733418