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MMsINC code: MMs00969811

Type: Neutral
Formula: C₂₀H₃₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCC)CN1CC(CC(C1)C)C)C

InChI:

InChI=1/C20H33N5O2/c1-6-7-8-9-25-16(13-24-11-14(2)10-15(3)12-24)21-18-17(25)19(26)23(5)20(27)22(18)4/h14-15H,6-13H2,1-5H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.9413 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -3.10871	SlogP: 3.7258	Reactive groups: 0

Topological Properties
Globularity: 0.188077	Sterimol/B1: 2.26596	Sterimol/B2: 3.64802	Sterimol/B3: 5.55999
Sterimol/B4: 12.5649	Sterimol/L: 15.8923

Surface and Volume Properties
Accessible surface: 677.655	Positive charged surface: 543.304	Negative charged surface: 134.351	Volume: 381.125
Hydrophobic surface: 521.658	Hydrophilic surface: 155.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00969812
CHEMDIV-ZINC04930357