MMsINC Database Search


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MMsINC code: MMs00395477

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NC1CC2NC(C1)CC2)c1ccc(cc1)C

InChI:

InChI=1/C15H20N2O/c1-10-2-4-11(5-3-10)15(18)17-14-8-12-6-7-13(9-14)16-12/h2-5,12-14,16H,6-9H2,1H3,(H,17,18)/t12-,13+,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.59 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.87663	SlogP: 2.00782	Reactive groups: 0

Topological Properties
Globularity: 0.0884054	Sterimol/B1: 3.12506	Sterimol/B2: 3.61972	Sterimol/B3: 3.66079
Sterimol/B4: 5.23148	Sterimol/L: 13.8428

Surface and Volume Properties
Accessible surface: 466.315	Positive charged surface: 311.118	Negative charged surface: 155.197	Volume: 250.125
Hydrophobic surface: 407.029	Hydrophilic surface: 59.286

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00395478
ASINEX-ZINC04889971