MMsINC Database Search


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MMsINC code: MMs01185743

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O(C)c1ccc(cc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)NCC

InChI:

InChI=1/C21H25N5O2/c1-3-23-21(27)26(15-18-5-4-10-22-13-18)16-20-24-11-12-25(20)14-17-6-8-19(28-2)9-7-17/h4-13H,3,14-16H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9137 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -2.25154	SlogP: 3.8659	Reactive groups: 0

Topological Properties
Globularity: 0.202977	Sterimol/B1: 2.35415	Sterimol/B2: 4.16416	Sterimol/B3: 6.7825
Sterimol/B4: 9.81532	Sterimol/L: 15.4309

Surface and Volume Properties
Accessible surface: 649.26	Positive charged surface: 481.07	Negative charged surface: 168.19	Volume: 378.5
Hydrophobic surface: 535.281	Hydrophilic surface: 113.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.