MMsINC Database Search


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MMsINC code: MMs00874368

Type: Neutral
Formula: C₂₀H₃₂N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)CN1CCN(CC1)C(OCC)=O)C

InChI:

InChI=1/C20H32N6O4/c1-5-7-8-9-26-15(14-24-10-12-25(13-11-24)20(29)30-6-2)21-17-16(26)18(27)23(4)19(28)22(17)3/h5-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.757 kcal/mol

Physical Properties
Molecular Weight: 420.514 g/mol	logS: -2.57047	SlogP: 2.522	Reactive groups: 0

Topological Properties
Globularity: 0.0637669	Sterimol/B1: 2.19523	Sterimol/B2: 3.7787	Sterimol/B3: 4.06873
Sterimol/B4: 11.9118	Sterimol/L: 18.4534

Surface and Volume Properties
Accessible surface: 740.727	Positive charged surface: 612.68	Negative charged surface: 128.046	Volume: 409.125
Hydrophobic surface: 576.724	Hydrophilic surface: 164.003

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00874369
CHEMDIV-ZINC02357439