MMsINC Database Search


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MMsINC code: MMs01154024

Type: Neutral
Formula: C₂₅H₃₃N₃O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C

InChI:

InChI=1/C25H33N3O3/c1-4-31-25(30)27-14-12-26(13-15-27)24(29)23-19(3)21-10-5-6-11-22(21)28(23)17-20-9-7-8-18(2)16-20/h7-9,16H,4-6,10-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3936 kcal/mol

Physical Properties
Molecular Weight: 423.557 g/mol	logS: -4.02572	SlogP: 4.21268	Reactive groups: 0

Topological Properties
Globularity: 0.178742	Sterimol/B1: 2.47422	Sterimol/B2: 4.98316	Sterimol/B3: 6.93374
Sterimol/B4: 8.66384	Sterimol/L: 16.7369

Surface and Volume Properties
Accessible surface: 716.66	Positive charged surface: 531.208	Negative charged surface: 185.452	Volume: 430.25
Hydrophobic surface: 638.512	Hydrophilic surface: 78.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.