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MMsINC code: MMs03860588

Type: Neutral
Formula: C₂₁H₃₃N₃O

SMILES:

O=C(N(CCc1ccccc1)C1CCN(CC1)C)NC1CCCCC1

InChI:

InChI=1/C21H33N3O/c1-23-15-13-20(14-16-23)24(17-12-18-8-4-2-5-9-18)21(25)22-19-10-6-3-7-11-19/h2,4-5,8-9,19-20H,3,6-7,10-17H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.56 kcal/mol

Physical Properties
Molecular Weight: 343.515 g/mol	logS: -3.24912	SlogP: 3.66757	Reactive groups: 0

Topological Properties
Globularity: 0.0871518	Sterimol/B1: 1.99164	Sterimol/B2: 3.24653	Sterimol/B3: 4.309
Sterimol/B4: 11.8784	Sterimol/L: 16.6649

Surface and Volume Properties
Accessible surface: 647.102	Positive charged surface: 499.507	Negative charged surface: 147.595	Volume: 368.25
Hydrophobic surface: 617.977	Hydrophilic surface: 29.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03860589
PUBCHEM-ZINC06792204