MMsINC Database Search


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MMsINC code: MMs02337711

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

N(NC(Cc1ccccc1)C)C(Cc1ccccc1)C

InChI:

InChI=1/C18H24N2/c1-15(13-17-9-5-3-6-10-17)19-20-16(2)14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9657 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -3.18636	SlogP: 3.34294	Reactive groups: 1

Topological Properties
Globularity: 0.233011	Sterimol/B1: 2.24128	Sterimol/B2: 3.57281	Sterimol/B3: 3.93853
Sterimol/B4: 9.39996	Sterimol/L: 12.2528

Surface and Volume Properties
Accessible surface: 497.005	Positive charged surface: 327.644	Negative charged surface: 169.361	Volume: 297.25
Hydrophobic surface: 445.734	Hydrophilic surface: 51.271

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

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

MMs02337712
NCID-ZINC01710511