MMsINC Database Search


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MMsINC code: MMs01135377

Type: Neutral
Formula: C₂₃H₃₁N₅O₂

SMILES:

O(CC)c1ccccc1NC(=O)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C23H31N5O2/c1-4-30-21-8-6-5-7-20(21)26-23(29)28-14-11-19-18(15-28)22(25-17(3)24-19)27-12-9-16(2)10-13-27/h5-8,16H,4,9-15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6576 kcal/mol

Physical Properties
Molecular Weight: 409.534 g/mol	logS: -4.20767	SlogP: 4.27659	Reactive groups: 0

Topological Properties
Globularity: 0.0511324	Sterimol/B1: 3.51621	Sterimol/B2: 4.07969	Sterimol/B3: 4.79059
Sterimol/B4: 8.26977	Sterimol/L: 18.248

Surface and Volume Properties
Accessible surface: 734.392	Positive charged surface: 549.363	Negative charged surface: 185.029	Volume: 412.25
Hydrophobic surface: 622.325	Hydrophilic surface: 112.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.