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MMsINC code: MMs00205673

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

O=C1Nc2c(C=C1CN(CCO)C(=O)NC1CCCCC1)c(cc(c2)C)C

InChI:

InChI=1/C21H29N3O3/c1-14-10-15(2)18-12-16(20(26)23-19(18)11-14)13-24(8-9-25)21(27)22-17-6-4-3-5-7-17/h10-12,17,25H,3-9,13H2,1-2H3,(H,22,27)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9958 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -4.34902	SlogP: 2.97554	Reactive groups: 0

Topological Properties
Globularity: 0.090244	Sterimol/B1: 2.51072	Sterimol/B2: 3.86889	Sterimol/B3: 5.43083
Sterimol/B4: 7.69822	Sterimol/L: 17.2074

Surface and Volume Properties
Accessible surface: 640.759	Positive charged surface: 473.529	Negative charged surface: 167.23	Volume: 371
Hydrophobic surface: 523.42	Hydrophilic surface: 117.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.