MMsINC Database Search


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MMsINC code: MMs01736801

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=CNC(C)c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C17H18N2O/c1-3-19-16-7-5-4-6-14(16)15-10-13(8-9-17(15)19)12(2)18-11-20/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7316 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.1123	SlogP: 3.9833	Reactive groups: 0

Topological Properties
Globularity: 0.0683604	Sterimol/B1: 2.41737	Sterimol/B2: 2.66036	Sterimol/B3: 4.19637
Sterimol/B4: 8.35082	Sterimol/L: 14.2601

Surface and Volume Properties
Accessible surface: 508.802	Positive charged surface: 308.924	Negative charged surface: 188.225	Volume: 275.625
Hydrophobic surface: 392.489	Hydrophilic surface: 116.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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.