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MMsINC code: MMs01011870

Type: Neutral
Formula: C₂₂H₃₀N₄O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1nc(n2c1CCCCC2)-c1ccc(cc1)C

InChI:

InChI=1/C22H30N4O2/c1-17-6-8-18(9-7-17)21-24-20(19-5-3-2-4-11-26(19)21)22(27)23-10-12-25-13-15-28-16-14-25/h6-9H,2-5,10-16H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.514 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -4.47321	SlogP: 2.91329	Reactive groups: 0

Topological Properties
Globularity: 0.0314685	Sterimol/B1: 2.43491	Sterimol/B2: 3.0613	Sterimol/B3: 3.57645
Sterimol/B4: 10.9423	Sterimol/L: 18.2696

Surface and Volume Properties
Accessible surface: 695.617	Positive charged surface: 537.187	Negative charged surface: 158.43	Volume: 385.75
Hydrophobic surface: 629.267	Hydrophilic surface: 66.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01011871
CHEMDIV-ZINC06749244