MMsINC Database Search


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MMsINC code: MMs02936518

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(CCCCn1c2c(nc1CCNC(=O)C(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C24H31N3O2/c1-18(2)24(28)25-15-14-23-26-20-11-5-6-12-21(20)27(23)16-8-9-17-29-22-13-7-4-10-19(22)3/h4-7,10-13,18H,8-9,14-17H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3048 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -4.55764	SlogP: 4.78499	Reactive groups: 0

Topological Properties
Globularity: 0.122291	Sterimol/B1: 2.00051	Sterimol/B2: 5.04212	Sterimol/B3: 6.75204
Sterimol/B4: 10.283	Sterimol/L: 17.3774

Surface and Volume Properties
Accessible surface: 750.228	Positive charged surface: 497.033	Negative charged surface: 253.195	Volume: 410.875
Hydrophobic surface: 650.311	Hydrophilic surface: 99.917

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: no related molecules available.