MMsINC Database Search


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MMsINC code: MMs03382333

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[N+]1(N=C(N)CC1)(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H20N3/c18-17-11-12-20(19-17,13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6374 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -3.40986	SlogP: 3.4123	Reactive groups: 0

Topological Properties
Globularity: 0.303342	Sterimol/B1: 2.5056	Sterimol/B2: 3.22585	Sterimol/B3: 4.87029
Sterimol/B4: 6.68633	Sterimol/L: 12.947

Surface and Volume Properties
Accessible surface: 497.531	Positive charged surface: 332.113	Negative charged surface: 165.419	Volume: 279.25
Hydrophobic surface: 419.724	Hydrophilic surface: 77.807

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: no related molecules available.