MMsINC Database Search


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MMsINC code: MMs01946051

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)Cc1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C21H22N4O2/c1-14-7-6-10-18(15(14)2)25-19-17(20(26)23-21(25)27)12-24(13-22-19)11-16-8-4-3-5-9-16/h3-10,22H,11-13H2,1-2H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.41673	SlogP: 2.90054	Reactive groups: 0

Topological Properties
Globularity: 0.139913	Sterimol/B1: 2.57474	Sterimol/B2: 2.6487	Sterimol/B3: 5.86067
Sterimol/B4: 8.70817	Sterimol/L: 14.9694

Surface and Volume Properties
Accessible surface: 609.174	Positive charged surface: 374.5	Negative charged surface: 234.674	Volume: 349.125
Hydrophobic surface: 472.511	Hydrophilic surface: 136.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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.