MMsINC Database Search


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MMsINC code: MMs01804592

Type: Neutral
Formula: C₂₁H₂₅N₅O₃

SMILES:

O=C1N(CCCO)C(=O)N(c2nc3n(c12)C(C)=C(N3c1ccc(cc1)CC)C)C

InChI:

InChI=1/C21H25N5O3/c1-5-15-7-9-16(10-8-15)25-13(2)14(3)26-17-18(22-20(25)26)23(4)21(29)24(19(17)28)11-6-12-27/h7-10,27H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6095 kcal/mol

Physical Properties
Molecular Weight: 395.463 g/mol	logS: -4.83019	SlogP: 3.19997	Reactive groups: 0

Topological Properties
Globularity: 0.0419905	Sterimol/B1: 2.97413	Sterimol/B2: 3.48747	Sterimol/B3: 4.30665
Sterimol/B4: 8.10108	Sterimol/L: 19.8379

Surface and Volume Properties
Accessible surface: 680.91	Positive charged surface: 480.31	Negative charged surface: 200.6	Volume: 379.625
Hydrophobic surface: 519.02	Hydrophilic surface: 161.89

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.