MMsINC Database Search


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MMsINC code: MMs01605627

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NCCCn1nc(cc1C)C

InChI:

InChI=1/C18H21N5O3/c1-12-10-13(2)22(20-12)9-5-8-19-16(24)11-23-18(26)15-7-4-3-6-14(15)17(25)21-23/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4894 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -2.95742	SlogP: 1.07344	Reactive groups: 0

Topological Properties
Globularity: 0.0269331	Sterimol/B1: 3.07861	Sterimol/B2: 3.42075	Sterimol/B3: 3.63653
Sterimol/B4: 6.31136	Sterimol/L: 20.8091

Surface and Volume Properties
Accessible surface: 645.287	Positive charged surface: 410.703	Negative charged surface: 234.584	Volume: 336.125
Hydrophobic surface: 475.141	Hydrophilic surface: 170.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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.