MMsINC Database Search


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MMsINC code: MMs01139098

Type: Neutral
Formula: C₂₆H₂₄N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C26H24N4O/c1-29(2)25-22-17-30(26(31)21-13-12-18-8-6-7-11-20(18)16-21)15-14-23(22)27-24(28-25)19-9-4-3-5-10-19/h3-13,16H,14-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.005 kcal/mol

Physical Properties
Molecular Weight: 408.505 g/mol	logS: -7.23478	SlogP: 4.82767	Reactive groups: 0

Topological Properties
Globularity: 0.128574	Sterimol/B1: 2.24522	Sterimol/B2: 2.65747	Sterimol/B3: 7.19702
Sterimol/B4: 8.10244	Sterimol/L: 18.3801

Surface and Volume Properties
Accessible surface: 681.34	Positive charged surface: 441.836	Negative charged surface: 225.885	Volume: 402.625
Hydrophobic surface: 635.18	Hydrophilic surface: 46.16

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.