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MMsINC code: MMs02023552

Type: Neutral
Formula: C₂₀H₂₈N₄O₂

SMILES:

O=C(C(=O)NCCCN1CCN(CC1)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H28N4O2/c1-3-23-11-13-24(14-12-23)10-6-9-21-20(26)19(25)18-15(2)22-17-8-5-4-7-16(17)18/h4-5,7-8,22H,3,6,9-14H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3826 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -2.93925	SlogP: 1.80282	Reactive groups: 0

Topological Properties
Globularity: 0.0294698	Sterimol/B1: 3.06477	Sterimol/B2: 3.99335	Sterimol/B3: 4.28616
Sterimol/B4: 6.24164	Sterimol/L: 21.4002

Surface and Volume Properties
Accessible surface: 679.168	Positive charged surface: 484.496	Negative charged surface: 190.304	Volume: 361.625
Hydrophobic surface: 555.327	Hydrophilic surface: 123.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02023553
IFLAB-ZINC04163795