MMsINC Database Search


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MMsINC code: MMs03546850

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

OCCCCC1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C15H20N2O/c18-10-4-3-7-14-15-12(8-9-16-14)11-5-1-2-6-13(11)17-15/h1-2,5-6,14,16-18H,3-4,7-10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8143 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.15484	SlogP: 2.61277	Reactive groups: 0

Topological Properties
Globularity: 0.0351517	Sterimol/B1: 2.56138	Sterimol/B2: 3.50082	Sterimol/B3: 4.04101
Sterimol/B4: 6.01081	Sterimol/L: 16.3737

Surface and Volume Properties
Accessible surface: 499.07	Positive charged surface: 364.536	Negative charged surface: 128.69	Volume: 252.875
Hydrophobic surface: 407.649	Hydrophilic surface: 91.421

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03546851
PUBCHEM-ZINC06117804