MMsINC Database Search


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MMsINC code: MMs01268623

Type: Neutral
Formula: C₁₈H₂₅N₅O₃

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(CC)C(=O)NCCCC

InChI:

InChI=1/C18H25N5O3/c1-3-5-11-20-17(25)22(4-2)14-15(19)23(18(26)21-16(14)24)12-13-9-7-6-8-10-13/h6-10H,3-5,11-12,19H2,1-2H3,(H,20,25)(H,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3101 kcal/mol

Physical Properties
Molecular Weight: 359.43 g/mol	logS: -3.46584	SlogP: 1.9642	Reactive groups: 0

Topological Properties
Globularity: 0.0808777	Sterimol/B1: 3.6511	Sterimol/B2: 4.01594	Sterimol/B3: 4.22246
Sterimol/B4: 7.15001	Sterimol/L: 16.7696

Surface and Volume Properties
Accessible surface: 622.372	Positive charged surface: 420.444	Negative charged surface: 201.928	Volume: 346.125
Hydrophobic surface: 426.15	Hydrophilic surface: 196.222

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.