MMsINC Database Search


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MMsINC code: MMs00275273

Type: Tautomer
Formula: C₁₉H₂₅N₃+2

SMILES:

[NH2+]1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C19H23N3/c1-2-22-18-6-4-3-5-16(18)17-13-15(7-8-19(17)22)14-21-11-9-20-10-12-21/h3-8,13,20H,2,9-12,14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.023 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -3.48113	SlogP: 1.3091	Reactive groups: 0

Topological Properties
Globularity: 0.0928314	Sterimol/B1: 2.37803	Sterimol/B2: 2.71678	Sterimol/B3: 5.27264
Sterimol/B4: 8.29724	Sterimol/L: 15.6992

Surface and Volume Properties
Accessible surface: 570.439	Positive charged surface: 422.488	Negative charged surface: 136.625	Volume: 318.375
Hydrophobic surface: 468.653	Hydrophilic surface: 101.786

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

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Parent related molecule:

MMs00275272
ASINEX-ZINC02576236