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MMsINC code: MMs02583907

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

O(C)c1c2c(NC(C)=C(CN3CCN(CC3)Cc3ccccc3)C2=O)c(OC)cc1

InChI:

InChI=1/C24H29N3O3/c1-17-19(24(28)22-20(29-2)9-10-21(30-3)23(22)25-17)16-27-13-11-26(12-14-27)15-18-7-5-4-6-8-18/h4-10H,11-16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.41 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -4.03669	SlogP: 3.6702	Reactive groups: 1

Topological Properties
Globularity: 0.116923	Sterimol/B1: 2.53067	Sterimol/B2: 4.92672	Sterimol/B3: 6.67626
Sterimol/B4: 6.91125	Sterimol/L: 17.5626

Surface and Volume Properties
Accessible surface: 702.205	Positive charged surface: 543.788	Negative charged surface: 158.418	Volume: 400.125
Hydrophobic surface: 637.846	Hydrophilic surface: 64.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02583908
OTAVA-ZINC04423715