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MMsINC code: MMs00969889

Type: Neutral
Formula: C₂₁H₃₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCCC)CN1CCCCC1CC)C

InChI:

InChI=1/C21H35N5O2/c1-5-7-8-10-14-26-17(15-25-13-11-9-12-16(25)6-2)22-19-18(26)20(27)24(4)21(28)23(19)3/h16H,5-15H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4936 kcal/mol

Physical Properties
Molecular Weight: 389.544 g/mol	logS: -3.74937	SlogP: 4.4025	Reactive groups: 0

Topological Properties
Globularity: 0.176311	Sterimol/B1: 2.32511	Sterimol/B2: 3.06723	Sterimol/B3: 5.91495
Sterimol/B4: 10.9353	Sterimol/L: 15.5138

Surface and Volume Properties
Accessible surface: 697.333	Positive charged surface: 560.657	Negative charged surface: 136.677	Volume: 400.25
Hydrophobic surface: 569.243	Hydrophilic surface: 128.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00969890
CHEMDIV-ZINC04930536