MMsINC Database Search


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MMsINC code: MMs00445678

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1ccccc1N(Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3627 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -2.0312	SlogP: 2.9162	Reactive groups: 0

Topological Properties
Globularity: 0.122215	Sterimol/B1: 2.80491	Sterimol/B2: 3.75153	Sterimol/B3: 4.24336
Sterimol/B4: 8.24097	Sterimol/L: 13.4939

Surface and Volume Properties
Accessible surface: 515.043	Positive charged surface: 381.63	Negative charged surface: 133.413	Volume: 278.625
Hydrophobic surface: 494.672	Hydrophilic surface: 20.371

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

MMs00445680
AURORAFEINCHEMIE-ZINC00057524