MMsINC Database Search


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MMsINC code: MMs02649245

Type: Neutral
Formula: C₁₄H₂₄N₂O

SMILES:

OCCN(Cc1ccc(N(C)C)cc1)CCC

InChI:

InChI=1/C14H24N2O/c1-4-9-16(10-11-17)12-13-5-7-14(8-6-13)15(2)3/h5-8,17H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4004 kcal/mol

Physical Properties
Molecular Weight: 236.359 g/mol	logS: -1.51018	SlogP: 2.2233	Reactive groups: 0

Topological Properties
Globularity: 0.0982824	Sterimol/B1: 2.52218	Sterimol/B2: 3.5305	Sterimol/B3: 3.53422
Sterimol/B4: 6.5567	Sterimol/L: 14.8303

Surface and Volume Properties
Accessible surface: 510.918	Positive charged surface: 423.228	Negative charged surface: 87.69	Volume: 265.25
Hydrophobic surface: 440.155	Hydrophilic surface: 70.763

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

MMs02649246
PUBCHEM-ZINC00277751