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MMsINC code: MMs02511165

Type: Neutral
Formula: C₂₃H₃₀N₄O₃

SMILES:

O(CCN(CCNC(=O)c1c2nc3c(cccc3C)c(N)c2ccc1)CCOC)C

InChI:

InChI=1/C23H30N4O3/c1-16-6-4-7-17-20(24)18-8-5-9-19(22(18)26-21(16)17)23(28)25-10-11-27(12-14-29-2)13-15-30-3/h4-9H,10-15H2,1-3H3,(H2,24,26)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.003 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -4.03075	SlogP: 2.60322	Reactive groups: 0

Topological Properties
Globularity: 0.0483456	Sterimol/B1: 2.92673	Sterimol/B2: 3.94894	Sterimol/B3: 4.57157
Sterimol/B4: 9.31589	Sterimol/L: 17.8132

Surface and Volume Properties
Accessible surface: 732.921	Positive charged surface: 567.857	Negative charged surface: 155.097	Volume: 409.75
Hydrophobic surface: 632.799	Hydrophilic surface: 100.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02511166
NCID-ZINC05922312