MMsINC Database Search


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MMsINC code: MMs01183764

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C(N(Cc1cc(ccc1)-c1ccccc1)Cc1nccn1C)c1n(nc(c1)C)C

InChI:

InChI=1/C24H25N5O/c1-18-14-22(28(3)26-18)24(30)29(17-23-25-12-13-27(23)2)16-19-8-7-11-21(15-19)20-9-5-4-6-10-20/h4-15H,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.303 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -4.51361	SlogP: 5.22282	Reactive groups: 0

Topological Properties
Globularity: 0.140212	Sterimol/B1: 3.12777	Sterimol/B2: 3.36208	Sterimol/B3: 5.75419
Sterimol/B4: 9.15928	Sterimol/L: 17.585

Surface and Volume Properties
Accessible surface: 668.587	Positive charged surface: 438.344	Negative charged surface: 222.168	Volume: 398.375
Hydrophobic surface: 598.331	Hydrophilic surface: 70.256

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.