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MMsINC code: MMs01064845

Type: Neutral
Formula: C₂₀H₃₁N₇O

SMILES:

O=C(NCCN(C)C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C20H31N7O/c1-25(2)13-9-21-20(28)15-7-11-26(12-8-15)18-17-19(23-14-22-18)27-10-5-3-4-6-16(27)24-17/h14-15H,3-13H2,1-2H3,(H,21,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.964 kcal/mol

Physical Properties
Molecular Weight: 385.516 g/mol	logS: -2.60494	SlogP: 1.71327	Reactive groups: 0

Topological Properties
Globularity: 0.022638	Sterimol/B1: 2.66189	Sterimol/B2: 2.68369	Sterimol/B3: 3.50477
Sterimol/B4: 8.64107	Sterimol/L: 20.4463

Surface and Volume Properties
Accessible surface: 686.498	Positive charged surface: 599.123	Negative charged surface: 87.375	Volume: 382.375
Hydrophobic surface: 564.951	Hydrophilic surface: 121.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01064846
CHEMDIV-ZINC06936582