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MMsINC code: MMs01701417

Type: Neutral
Formula: C₂₂H₃₁N₅O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncccc1C(=O)NCCCN(C)C

InChI:

InChI=1/C22H31N5O2/c1-25(2)13-7-12-24-22(28)18-8-6-11-23-21(18)27-16-14-26(15-17-27)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.422 kcal/mol

Physical Properties
Molecular Weight: 397.523 g/mol	logS: -2.53217	SlogP: 2.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0334061	Sterimol/B1: 3.26822	Sterimol/B2: 3.44693	Sterimol/B3: 3.9426
Sterimol/B4: 9.87722	Sterimol/L: 20.295

Surface and Volume Properties
Accessible surface: 726.182	Positive charged surface: 607.85	Negative charged surface: 118.332	Volume: 406.375
Hydrophobic surface: 666.644	Hydrophilic surface: 59.538

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

MMs01701418
ENAMINE-ZINC06831728