MMsINC Database Search


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MMsINC code: MMs00095373

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(c1ccc(cc1)C)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C18H20N2O/c1-12(2)20-16-7-5-4-6-15(16)19-18(20)17(21)14-10-8-13(3)9-11-14/h4-12,17,21H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2805 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.19767	SlogP: 4.19832	Reactive groups: 0

Topological Properties
Globularity: 0.168646	Sterimol/B1: 2.43642	Sterimol/B2: 5.05058	Sterimol/B3: 5.26142
Sterimol/B4: 6.20565	Sterimol/L: 14.2148

Surface and Volume Properties
Accessible surface: 524.765	Positive charged surface: 305.24	Negative charged surface: 219.525	Volume: 291.625
Hydrophobic surface: 430.103	Hydrophilic surface: 94.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.