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MMsINC code: MMs02444550

Type: Ionized
Formula: C₂₂H₃₀N₄O₂+2

SMILES:

O=C1c2c(cccc2NCC[NH+](C)C)C(=O)c2c1cccc2NCC[NH+](C)C

InChI:

InChI=1/C22H28N4O2/c1-25(2)13-11-23-17-9-5-7-15-19(17)21(27)16-8-6-10-18(20(16)22(15)28)24-12-14-26(3)4/h5-10,23-24H,11-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.257 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -3.22492	SlogP: -0.4252	Reactive groups: 0

Topological Properties
Globularity: 0.014025	Sterimol/B1: 2.3916	Sterimol/B2: 3.85954	Sterimol/B3: 5.36304
Sterimol/B4: 6.49113	Sterimol/L: 21.6767

Surface and Volume Properties
Accessible surface: 701.038	Positive charged surface: 569.309	Negative charged surface: 131.729	Volume: 391.75
Hydrophobic surface: 524.064	Hydrophilic surface: 176.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02444549
NCID-ZINC05140452