MMsINC Database Search


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MMsINC code: MMs01155339

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(C)c1ccccc1C(CC(=O)N(CCC)CCC)c1n2c(nc1)C=CC=C2C

InChI:

InChI=1/C24H31N3O2/c1-5-14-26(15-6-2)24(28)16-20(19-11-7-8-12-22(19)29-4)21-17-25-23-13-9-10-18(3)27(21)23/h7-13,17,20H,5-6,14-16H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4681 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -3.80913	SlogP: 4.9499	Reactive groups: 0

Topological Properties
Globularity: 0.267813	Sterimol/B1: 2.5099	Sterimol/B2: 3.70527	Sterimol/B3: 8.02957
Sterimol/B4: 8.05872	Sterimol/L: 15.9313

Surface and Volume Properties
Accessible surface: 680.332	Positive charged surface: 477.409	Negative charged surface: 202.923	Volume: 409.5
Hydrophobic surface: 608.445	Hydrophilic surface: 71.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.