MMsINC Database Search


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MMsINC code: MMs00075852

Type: Neutral
Formula: C₂₁H₃₃N₃O

SMILES:

O=C(N1CCN(CC1)C1CCN(CC1)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C21H33N3O/c1-18(2)16-21(25)24-14-12-23(13-15-24)20-8-10-22(11-9-20)17-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4423 kcal/mol

Physical Properties
Molecular Weight: 343.515 g/mol	logS: -3.16159	SlogP: 3.1077	Reactive groups: 0

Topological Properties
Globularity: 0.0383613	Sterimol/B1: 3.01699	Sterimol/B2: 3.44739	Sterimol/B3: 4.37564
Sterimol/B4: 5.08788	Sterimol/L: 20.239

Surface and Volume Properties
Accessible surface: 652.19	Positive charged surface: 502.34	Negative charged surface: 149.85	Volume: 368.625
Hydrophobic surface: 580.118	Hydrophilic surface: 72.072

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

MMs00075853
ASINEX-ZINC00105527