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MMsINC code: MMs01052367

Type: Neutral
Formula: C₂₃H₃₅N₃O₃

SMILES:

O(C(=O)Cc1ccc(NC(=O)N2CCC(CC2)CN2CCC(CC2)C)cc1)CC

InChI:

InChI=1/C23H35N3O3/c1-3-29-22(27)16-19-4-6-21(7-5-19)24-23(28)26-14-10-20(11-15-26)17-25-12-8-18(2)9-13-25/h4-7,18,20H,3,8-17H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1407 kcal/mol

Physical Properties
Molecular Weight: 401.551 g/mol	logS: -3.88858	SlogP: 3.76797	Reactive groups: 1

Topological Properties
Globularity: 0.0288345	Sterimol/B1: 3.29982	Sterimol/B2: 3.824	Sterimol/B3: 4.36449
Sterimol/B4: 5.815	Sterimol/L: 24.3909

Surface and Volume Properties
Accessible surface: 750.789	Positive charged surface: 581.097	Negative charged surface: 169.692	Volume: 412.375
Hydrophobic surface: 632.007	Hydrophilic surface: 118.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01052368
CHEMDIV-ZINC06877205