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MMsINC code: MMs02088324

Type: Neutral
Formula: C₂₄H₂₇N₅O₂

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1

InChI:

InChI=1/C24H27N5O2/c1-3-31-22-7-5-4-6-20(22)24(30)25-19-10-8-18(9-11-19)21-12-13-23(27-26-21)29-16-14-28(2)15-17-29/h4-13H,3,14-17H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.088 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.14772	SlogP: 3.5464	Reactive groups: 0

Topological Properties
Globularity: 0.0120248	Sterimol/B1: 2.2676	Sterimol/B2: 2.38617	Sterimol/B3: 3.64463
Sterimol/B4: 8.76715	Sterimol/L: 23.1833

Surface and Volume Properties
Accessible surface: 732.454	Positive charged surface: 513.816	Negative charged surface: 213.837	Volume: 409.625
Hydrophobic surface: 624.42	Hydrophilic surface: 108.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02088325
IFLAB-ZINC05259441