MMsINC Database Search


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MMsINC code: MMs01183732

Type: Neutral
Formula: C₁₆H₂₃N₃

SMILES:

n1ccn(Cc2ccccc2C)c1CNCC(C)C

InChI:

InChI=1/C16H23N3/c1-13(2)10-17-11-16-18-8-9-19(16)12-15-7-5-4-6-14(15)3/h4-9,13,17H,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0645 kcal/mol

Physical Properties
Molecular Weight: 257.381 g/mol	logS: -2.428	SlogP: 3.51822	Reactive groups: 0

Topological Properties
Globularity: 0.0761893	Sterimol/B1: 2.4123	Sterimol/B2: 4.52784	Sterimol/B3: 4.89007
Sterimol/B4: 5.95143	Sterimol/L: 14.5948

Surface and Volume Properties
Accessible surface: 526.744	Positive charged surface: 362.255	Negative charged surface: 164.488	Volume: 283.875
Hydrophobic surface: 433.455	Hydrophilic surface: 93.289

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

MMs01183734
COMGENEX-ZINC06688730