MMsINC Database Search


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MMsINC code: MMs00094535

Type: Neutral
Formula: C₂₃H₃₁N₃

SMILES:

N1(CCN(CC1)Cc1ccccc1)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H31N3/c1-3-7-21(8-4-1)19-24-13-11-23(12-14-24)26-17-15-25(16-18-26)20-22-9-5-2-6-10-22/h1-10,23H,11-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5015 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -3.52123	SlogP: 4.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0497538	Sterimol/B1: 3.12623	Sterimol/B2: 3.31889	Sterimol/B3: 4.40435
Sterimol/B4: 5.58881	Sterimol/L: 20.039

Surface and Volume Properties
Accessible surface: 656.279	Positive charged surface: 479.215	Negative charged surface: 177.064	Volume: 374.375
Hydrophobic surface: 643.057	Hydrophilic surface: 13.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00094536
ASINEX-ZINC00227239