MMsINC Database Search


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MMsINC code: MMs00392441

Type: Neutral
Formula: C₂₁H₂₅N₅O₃

SMILES:

O(CCNC(=O)CN(C(=O)Cn1nnc2c1cccc2)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C21H25N5O3/c1-15-10-16(2)12-17(11-15)25(13-20(27)22-8-9-29-3)21(28)14-26-19-7-5-4-6-18(19)23-24-26/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8495 kcal/mol

Physical Properties
Molecular Weight: 395.463 g/mol	logS: -4.20416	SlogP: 2.11034	Reactive groups: 0

Topological Properties
Globularity: 0.161819	Sterimol/B1: 2.06303	Sterimol/B2: 4.32756	Sterimol/B3: 7.32291
Sterimol/B4: 9.34183	Sterimol/L: 17.38

Surface and Volume Properties
Accessible surface: 712.297	Positive charged surface: 471.821	Negative charged surface: 240.476	Volume: 385.125
Hydrophobic surface: 584.973	Hydrophilic surface: 127.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.