MMsINC Database Search


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MMsINC code: MMs01251430

Type: Tautomer
Formula: C₂₃H₃₂N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)C)C(c1c2c([nH]c1C)cccc2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H30N4/c1-17-22(20-7-5-6-8-21(20)24-17)23(27-15-13-26(4)14-16-27)18-9-11-19(12-10-18)25(2)3/h5-12,23-24H,13-16H2,1-4H3/p+2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.313 kcal/mol

Physical Properties
Molecular Weight: 364.537 g/mol	logS: -3.55288	SlogP: 1.14042	Reactive groups: 0

Topological Properties
Globularity: 0.192921	Sterimol/B1: 2.41712	Sterimol/B2: 6.79913	Sterimol/B3: 7.19101
Sterimol/B4: 7.21553	Sterimol/L: 15.9634

Surface and Volume Properties
Accessible surface: 658.338	Positive charged surface: 529.17	Negative charged surface: 128.354	Volume: 397.125
Hydrophobic surface: 579.116	Hydrophilic surface: 79.222

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

MMs01251429
ENAMINE-ZINC02502288