MMsINC Database Search


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MMsINC code: MMs01182776

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1ccn(Cc2ccccc2C)c1CNCC1CC1

InChI:

InChI=1/C16H21N3/c1-13-4-2-3-5-15(13)12-19-9-8-18-16(19)11-17-10-14-6-7-14/h2-5,8-9,14,17H,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9194 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -2.32596	SlogP: 3.27222	Reactive groups: 0

Topological Properties
Globularity: 0.0809106	Sterimol/B1: 2.42778	Sterimol/B2: 4.48464	Sterimol/B3: 4.95867
Sterimol/B4: 5.8948	Sterimol/L: 14.7073

Surface and Volume Properties
Accessible surface: 519.674	Positive charged surface: 345.203	Negative charged surface: 174.471	Volume: 277.125
Hydrophobic surface: 417.152	Hydrophilic surface: 102.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01182778
COMGENEX-ZINC06688050