MMsINC Database Search


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MMsINC code: MMs02231336

Type: Neutral
Formula: C₁₅H₁₈N₃+

SMILES:

[NH2+]=C(N(Cc1ccccc1)Cc1ccccc1)N

InChI:

InChI=1/C15H17N3/c16-15(17)18(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H3,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.529 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -3.3165	SlogP: 1.2954	Reactive groups: 0

Topological Properties
Globularity: 0.0974011	Sterimol/B1: 3.03688	Sterimol/B2: 3.42274	Sterimol/B3: 3.4259
Sterimol/B4: 7.17832	Sterimol/L: 13.8015

Surface and Volume Properties
Accessible surface: 484.146	Positive charged surface: 308.978	Negative charged surface: 175.168	Volume: 260.5
Hydrophobic surface: 372.424	Hydrophilic surface: 111.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02231337
NCID-ZINC01571143