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MMsINC code: MMs02561889

Type: Neutral
Formula: C₂₁H₃₂N₂O₂

SMILES:

O(CC)c1cc2c(NC(C)=C(CN(CCCC)CCCC)C2=O)cc1

InChI:

InChI=1/C21H32N2O2/c1-5-8-12-23(13-9-6-2)15-19-16(4)22-20-11-10-17(25-7-3)14-18(20)21(19)24/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7079 kcal/mol

Physical Properties
Molecular Weight: 344.499 g/mol	logS: -4.58729	SlogP: 4.8697	Reactive groups: 1

Topological Properties
Globularity: 0.0531829	Sterimol/B1: 2.4721	Sterimol/B2: 2.47579	Sterimol/B3: 5.0045
Sterimol/B4: 10.096	Sterimol/L: 19.4929

Surface and Volume Properties
Accessible surface: 672.668	Positive charged surface: 495.844	Negative charged surface: 176.824	Volume: 370.375
Hydrophobic surface: 552.748	Hydrophilic surface: 119.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02561890
OTAVA-ZINC01774709