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MMsINC code: MMs01641787

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(NCC1(N2CCCCC2)CCCCC1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C20H28N4O/c25-19(18-16-9-3-4-10-17(16)22-23-18)21-15-20(11-5-1-6-12-20)24-13-7-2-8-14-24/h3-4,9-10H,1-2,5-8,11-15H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9137 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -4.08983	SlogP: 3.4815	Reactive groups: 0

Topological Properties
Globularity: 0.115444	Sterimol/B1: 2.6095	Sterimol/B2: 4.8759	Sterimol/B3: 5.17892
Sterimol/B4: 6.68049	Sterimol/L: 15.3367

Surface and Volume Properties
Accessible surface: 595.221	Positive charged surface: 411.97	Negative charged surface: 177.587	Volume: 342.875
Hydrophobic surface: 507.486	Hydrophilic surface: 87.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01641788
ENAMINE-ZINC05827893