MMsINC Database Search


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MMsINC code: MMs02009028

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C24H24N4O/c1-3-28(4-2)20-15-11-18(12-16-20)24(29)25-19-13-9-17(10-14-19)23-26-21-7-5-6-8-22(21)27-23/h5-16H,3-4H2,1-2H3,(H,25,29)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.061 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -7.04206	SlogP: 5.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0208165	Sterimol/B1: 1.97184	Sterimol/B2: 2.46714	Sterimol/B3: 5.18145
Sterimol/B4: 5.61071	Sterimol/L: 22.2591

Surface and Volume Properties
Accessible surface: 691.76	Positive charged surface: 422.044	Negative charged surface: 269.717	Volume: 389.375
Hydrophobic surface: 563.035	Hydrophilic surface: 128.725

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.