MMsINC Database Search


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MMsINC code: MMs01989240

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

[NH2+](Cc1ccncc1)CCc1c2cc(ccc2[nH]c1C)C

InChI:

InChI=1/C18H21N3/c1-13-3-4-18-17(11-13)16(14(2)21-18)7-10-20-12-15-5-8-19-9-6-15/h3-6,8-9,11,20-21H,7,10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8289 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -2.74943	SlogP: 2.75221	Reactive groups: 0

Topological Properties
Globularity: 0.0334031	Sterimol/B1: 1.969	Sterimol/B2: 2.8494	Sterimol/B3: 3.29825
Sterimol/B4: 9.4314	Sterimol/L: 16.2643

Surface and Volume Properties
Accessible surface: 574.251	Positive charged surface: 407.564	Negative charged surface: 162.102	Volume: 303.75
Hydrophobic surface: 498.459	Hydrophilic surface: 75.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01989241
IFLAB-ZINC02455617