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MMsINC code: MMs00389983

Type: Neutral
Formula: C₂₃H₃₅N₃O₂

SMILES:

O(C(=O)CCN1CCN(CC1)C)C1CC2N(C(C1)CC2)CCc1ccccc1

InChI:

InChI=1/C23H35N3O2/c1-24-13-15-25(16-14-24)11-10-23(27)28-22-17-20-7-8-21(18-22)26(20)12-9-19-5-3-2-4-6-19/h2-6,20-22H,7-18H2,1H3/t20-,21+,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.182 kcal/mol

Physical Properties
Molecular Weight: 385.552 g/mol	logS: -2.65727	SlogP: 2.40517	Reactive groups: 1

Topological Properties
Globularity: 0.0364017	Sterimol/B1: 3.21935	Sterimol/B2: 3.39387	Sterimol/B3: 3.86058
Sterimol/B4: 7.81701	Sterimol/L: 21.3176

Surface and Volume Properties
Accessible surface: 701.496	Positive charged surface: 549.852	Negative charged surface: 151.644	Volume: 403.125
Hydrophobic surface: 672.058	Hydrophilic surface: 29.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00389984
ASINEX-ZINC04866519