MMsINC Database Search


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MMsINC code: MMs01139090

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)C1CC1)CN(CC=C)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H28N4O2/c1-3-13-25(22(28)23-15-18-8-5-4-6-9-18)17-21(27)26(19-11-12-19)16-20-10-7-14-24(20)2/h3-10,14,19H,1,11-13,15-17H2,2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8973 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -2.63948	SlogP: 3.8059	Reactive groups: 0

Topological Properties
Globularity: 0.10089	Sterimol/B1: 4.0944	Sterimol/B2: 5.23006	Sterimol/B3: 5.59594
Sterimol/B4: 5.63145	Sterimol/L: 18.4578

Surface and Volume Properties
Accessible surface: 688.999	Positive charged surface: 445.673	Negative charged surface: 243.326	Volume: 393.75
Hydrophobic surface: 530.333	Hydrophilic surface: 158.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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.