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MMsINC code: MMs01028036

Type: Ionized
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H25N5O2/c1-16-23-26(21(28)19-8-5-11-25(16)19)15-20(27)22-18-9-12-24(13-10-18)14-17-6-3-2-4-7-17/h2-8,11,18H,9-10,12-15H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2997 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -3.03172	SlogP: 0.7555	Reactive groups: 0

Topological Properties
Globularity: 0.04168	Sterimol/B1: 2.41861	Sterimol/B2: 3.67453	Sterimol/B3: 3.95452
Sterimol/B4: 7.15829	Sterimol/L: 20.2377

Surface and Volume Properties
Accessible surface: 683.894	Positive charged surface: 446.468	Negative charged surface: 237.426	Volume: 378.625
Hydrophobic surface: 540.99	Hydrophilic surface: 142.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01028035
CHEMDIV-ZINC06799583