MMsINC Database Search


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MMsINC code: MMs03463350

Type: Neutral
Formula: C₂₃H₂₉N₅O₃

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)C(=O)N1CCN(CC1)c1ncccc1NC(C)C

InChI:

InChI=1/C23H29N5O3/c1-15(2)25-17-6-5-7-24-22(17)27-8-10-28(11-9-27)23(29)19-12-16-13-20(30-3)21(31-4)14-18(16)26-19/h5-7,12-15,25-26H,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.9 kcal/mol

Physical Properties
Molecular Weight: 423.517 g/mol	logS: -3.34319	SlogP: 3.3628	Reactive groups: 0

Topological Properties
Globularity: 0.0816554	Sterimol/B1: 2.11043	Sterimol/B2: 4.4951	Sterimol/B3: 6.26126
Sterimol/B4: 7.12086	Sterimol/L: 19.6183

Surface and Volume Properties
Accessible surface: 735.39	Positive charged surface: 561.88	Negative charged surface: 167.26	Volume: 408.75
Hydrophobic surface: 612.513	Hydrophilic surface: 122.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.