MMsINC Database Search


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MMsINC code: MMs01157796

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C1N(c2cc(ccc2C)C)C(=Nc2c1cccc2)C([NH2+]CC)C

InChI:

InChI=1/C20H23N3O/c1-5-21-15(4)19-22-17-9-7-6-8-16(17)20(24)23(19)18-12-13(2)10-11-14(18)3/h6-12,15,21H,5H2,1-4H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3779 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.94068	SlogP: 2.96564	Reactive groups: 0

Topological Properties
Globularity: 0.238563	Sterimol/B1: 2.42508	Sterimol/B2: 4.21994	Sterimol/B3: 4.8009
Sterimol/B4: 10.4729	Sterimol/L: 14.4586

Surface and Volume Properties
Accessible surface: 591.905	Positive charged surface: 387.633	Negative charged surface: 204.272	Volume: 336.25
Hydrophobic surface: 508.115	Hydrophilic surface: 83.79

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:

MMs01157795
COMGENEX-ZINC04753382