MMsINC Database Search


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MMsINC code: MMs00940791

Type: Ionized
Formula: C₂₂H₃₁N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCN(Cc1cccnc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H30N4O2/c1-18-6-7-21(15-19(18)2)24-22(27)26(17-20-5-3-8-23-16-20)10-4-9-25-11-13-28-14-12-25/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9142 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -3.14655	SlogP: 2.30414	Reactive groups: 0

Topological Properties
Globularity: 0.0600706	Sterimol/B1: 2.50666	Sterimol/B2: 3.51634	Sterimol/B3: 4.22416
Sterimol/B4: 11.6733	Sterimol/L: 17.9705

Surface and Volume Properties
Accessible surface: 715.386	Positive charged surface: 531.336	Negative charged surface: 184.049	Volume: 400.25
Hydrophobic surface: 628.844	Hydrophilic surface: 86.542

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:

MMs00940790
CHEMDIV-ZINC04669254