MMsINC Database Search


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MMsINC code: MMs01776362

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

o1cccc1C(Cc1ccccc1)CCNCc1ccccc1

InChI:

InChI=1/C21H23NO/c1-3-8-18(9-4-1)16-20(21-12-7-15-23-21)13-14-22-17-19-10-5-2-6-11-19/h1-12,15,20,22H,13-14,16-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6254 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -4.61202	SlogP: 5.05217	Reactive groups: 0

Topological Properties
Globularity: 0.0512372	Sterimol/B1: 3.35377	Sterimol/B2: 3.51826	Sterimol/B3: 3.92235
Sterimol/B4: 6.47891	Sterimol/L: 18.6588

Surface and Volume Properties
Accessible surface: 609.25	Positive charged surface: 373.434	Negative charged surface: 235.816	Volume: 330
Hydrophobic surface: 582.734	Hydrophilic surface: 26.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01776363
IBS-ZINC01812312