MMsINC Database Search


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MMsINC code: MMs02198868

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C1N(CCCc2c1n1c3c(CCC1C)cccc23)C

InChI:

InChI=1/C17H20N2O/c1-11-8-9-12-5-3-6-13-14-7-4-10-18(2)17(20)16(14)19(11)15(12)13/h3,5-6,11H,4,7-10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.466 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.86034	SlogP: 3.26214	Reactive groups: 0

Topological Properties
Globularity: 0.0532944	Sterimol/B1: 2.27291	Sterimol/B2: 2.37381	Sterimol/B3: 3.39235
Sterimol/B4: 8.17421	Sterimol/L: 12.7094

Surface and Volume Properties
Accessible surface: 476.941	Positive charged surface: 360.781	Negative charged surface: 110.197	Volume: 265.875
Hydrophobic surface: 445.882	Hydrophilic surface: 31.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.