MMsINC Database Search


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MMsINC code: MMs01061084

Type: Neutral
Formula: C₂₅H₃₀N₄O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C25H30N4O/c1-5-20-21(6-2)27-23-16-19(10-11-22(23)26-20)25(30)29-14-12-28(13-15-29)24-9-7-8-17(3)18(24)4/h7-11,16H,5-6,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.911 kcal/mol

Physical Properties
Molecular Weight: 402.542 g/mol	logS: -4.25952	SlogP: 4.33378	Reactive groups: 0

Topological Properties
Globularity: 0.0721724	Sterimol/B1: 2.85906	Sterimol/B2: 3.42667	Sterimol/B3: 6.03712
Sterimol/B4: 6.11111	Sterimol/L: 20.4007

Surface and Volume Properties
Accessible surface: 714.339	Positive charged surface: 486.396	Negative charged surface: 227.943	Volume: 412.875
Hydrophobic surface: 595.285	Hydrophilic surface: 119.054

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: 1

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Ions/Tautomers related molecules: no related molecules available.