MMsINC Database Search


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MMsINC code: MMs03478987

Type: Ionized
Formula: C₁₉H₂₇N₃+2

SMILES:

[NH2+]1CC[NH+](CC1)C(Cc1ncccc1)c1cc(ccc1C)C

InChI:

InChI=1/C19H25N3/c1-15-6-7-16(2)18(13-15)19(22-11-9-20-10-12-22)14-17-5-3-4-8-21-17/h3-8,13,19-20H,9-12,14H2,1-2H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.472 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -2.79532	SlogP: 0.53961	Reactive groups: 0

Topological Properties
Globularity: 0.306157	Sterimol/B1: 2.19712	Sterimol/B2: 4.58154	Sterimol/B3: 6.50151
Sterimol/B4: 7.48217	Sterimol/L: 14.3968

Surface and Volume Properties
Accessible surface: 559.983	Positive charged surface: 417.474	Negative charged surface: 142.509	Volume: 328.5
Hydrophobic surface: 496.492	Hydrophilic surface: 63.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03478986
PUBCHEM-ZINC05986813