MMsINC Database Search


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MMsINC code: MMs01161282

Type: Neutral
Formula: C₂₄H₃₀N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C1CCC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C24H30N4O3/c1-30-19-7-5-17(6-8-19)15-22-25-21-9-10-28(24(29)18-3-2-4-18)16-20(21)23(26-22)27-11-13-31-14-12-27/h5-8,18H,2-4,9-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.788 kcal/mol

Physical Properties
Molecular Weight: 422.529 g/mol	logS: -3.70403	SlogP: 2.86374	Reactive groups: 0

Topological Properties
Globularity: 0.145656	Sterimol/B1: 1.969	Sterimol/B2: 2.67178	Sterimol/B3: 6.33236
Sterimol/B4: 11.1173	Sterimol/L: 17.4537

Surface and Volume Properties
Accessible surface: 724.173	Positive charged surface: 453.14	Negative charged surface: 116.213	Volume: 415.375
Hydrophobic surface: 651.817	Hydrophilic surface: 72.356

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.