MMsINC Database Search


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MMsINC code: MMs01373963

Type: Neutral
Formula: C₂₁H₂₉N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)N(CC(C)C)CC(C)C)C2=O)c2c1cccc2

InChI:

InChI=1/C21H29N3O4/c1-14(2)11-23(12-15(3)4)18(25)13-24-19(26)21(22-20(24)27)9-10-28-17-8-6-5-7-16(17)21/h5-8,14-15H,9-13H2,1-4H3,(H,22,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.52 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -3.73146	SlogP: 2.6683	Reactive groups: 0

Topological Properties
Globularity: 0.120471	Sterimol/B1: 2.28001	Sterimol/B2: 2.69077	Sterimol/B3: 5.48737
Sterimol/B4: 8.54403	Sterimol/L: 15.1826

Surface and Volume Properties
Accessible surface: 635.719	Positive charged surface: 429.369	Negative charged surface: 206.351	Volume: 377
Hydrophobic surface: 464.834	Hydrophilic surface: 170.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.