MMsINC Database Search


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MMsINC code: MMs01145321

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O=C1N(c2ccccc2C)C(=Nc2c1cccc2)C([NH2+]CCCC)C

InChI:

InChI=1/C21H25N3O/c1-4-5-14-22-16(3)20-23-18-12-8-7-11-17(18)21(25)24(20)19-13-9-6-10-15(19)2/h6-13,16,22H,4-5,14H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9249 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.18375	SlogP: 3.43742	Reactive groups: 0

Topological Properties
Globularity: 0.10704	Sterimol/B1: 3.85086	Sterimol/B2: 4.36847	Sterimol/B3: 6.99436
Sterimol/B4: 7.20502	Sterimol/L: 15.3868

Surface and Volume Properties
Accessible surface: 627.01	Positive charged surface: 417.795	Negative charged surface: 209.215	Volume: 354.5
Hydrophobic surface: 546.109	Hydrophilic surface: 80.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01145320
COMGENEX-ZINC04527285