MMsINC Database Search


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MMsINC code: MMs03034623

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(CC)c1cc(ccc1OCC)CC\N=C/1\N(CCC\1)C

InChI:

InChI=1/C17H26N2O2/c1-4-20-15-9-8-14(13-16(15)21-5-2)10-11-18-17-7-6-12-19(17)3/h8-9,13H,4-7,10-12H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7389 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.56897	SlogP: 3.15057	Reactive groups: 0

Topological Properties
Globularity: 0.0332785	Sterimol/B1: 2.55422	Sterimol/B2: 2.90522	Sterimol/B3: 3.52387
Sterimol/B4: 9.09893	Sterimol/L: 16.8761

Surface and Volume Properties
Accessible surface: 615.363	Positive charged surface: 490.775	Negative charged surface: 124.588	Volume: 312
Hydrophobic surface: 536.243	Hydrophilic surface: 79.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.