MMsINC Database Search


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MMsINC code: MMs01042215

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1NC(=O)Nc2nc3cc(NC(=O)CCCCCC)c(cc3nc12)C

InChI:

InChI=1/C18H21N5O3/c1-3-4-5-6-7-14(24)19-11-9-13-12(8-10(11)2)20-15-16(21-13)22-18(26)23-17(15)25/h8-9H,3-7H2,1-2H3,(H,19,24)(H2,21,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6298 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -4.33385	SlogP: 3.12242	Reactive groups: 0

Topological Properties
Globularity: 0.0121683	Sterimol/B1: 2.54403	Sterimol/B2: 3.18054	Sterimol/B3: 4.1243
Sterimol/B4: 7.92744	Sterimol/L: 20.2122

Surface and Volume Properties
Accessible surface: 638.176	Positive charged surface: 429.361	Negative charged surface: 208.815	Volume: 329.5
Hydrophobic surface: 362.601	Hydrophilic surface: 275.575

Pharmacophoric Properties
Hydrogen bond donors: 3	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.