MMsINC Database Search


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MMsINC code: MMs03158576

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCCC(C)C)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C15H20N2O/c1-10(2)6-7-16-15(18)14-9-12-8-11(3)4-5-13(12)17-14/h4-5,8-10,17H,6-7H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7217 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -4.00717	SlogP: 3.25222	Reactive groups: 0

Topological Properties
Globularity: 0.0188623	Sterimol/B1: 2.79967	Sterimol/B2: 3.24624	Sterimol/B3: 3.91287
Sterimol/B4: 4.37151	Sterimol/L: 17.6032

Surface and Volume Properties
Accessible surface: 519.969	Positive charged surface: 327.311	Negative charged surface: 187.03	Volume: 259.75
Hydrophobic surface: 407.496	Hydrophilic surface: 112.473

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.