MMsINC Database Search


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MMsINC code: MMs03642146

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1ccccc1CC(N1CCNCC1)c1cc(ccc1)C

InChI:

InChI=1/C18H23N3/c1-15-5-4-6-16(13-15)18(21-11-9-19-10-12-21)14-17-7-2-3-8-20-17/h2-8,13,18-19H,9-12,14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8715 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -2.37018	SlogP: 2.67449	Reactive groups: 0

Topological Properties
Globularity: 0.164784	Sterimol/B1: 2.57779	Sterimol/B2: 2.72318	Sterimol/B3: 5.18337
Sterimol/B4: 7.30592	Sterimol/L: 13.5169

Surface and Volume Properties
Accessible surface: 527.254	Positive charged surface: 400.958	Negative charged surface: 126.296	Volume: 301.25
Hydrophobic surface: 489.134	Hydrophilic surface: 38.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03642147
PUBCHEM-ZINC06256645