MMsINC Database Search


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MMsINC code: MMs03133000

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C1N(N(C)C(C)=C1NC(=O)Cc1c2cc(ccc2[nH]c1C)CC)c1ccccc1

InChI:

InChI=1/C24H26N4O2/c1-5-17-11-12-21-20(13-17)19(15(2)25-21)14-22(29)26-23-16(3)27(4)28(24(23)30)18-9-7-6-8-10-18/h6-13,25H,5,14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.939 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -5.64134	SlogP: 3.82246	Reactive groups: 0

Topological Properties
Globularity: 0.0907246	Sterimol/B1: 2.42296	Sterimol/B2: 3.14742	Sterimol/B3: 4.65809
Sterimol/B4: 10.0163	Sterimol/L: 15.2915

Surface and Volume Properties
Accessible surface: 713.493	Positive charged surface: 455.714	Negative charged surface: 253.381	Volume: 401.25
Hydrophobic surface: 605.896	Hydrophilic surface: 107.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.