MMsINC Database Search


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MMsINC code: MMs01750723

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CC(CN3c1cc(C)c(cc1)C)C)C

InChI:

InChI=1/C18H21N5O2/c1-10-8-22(13-6-5-11(2)12(3)7-13)17-19-15-14(23(17)9-10)16(24)20-18(25)21(15)4/h5-7,10H,8-9H2,1-4H3,(H,20,24,25)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7607 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.64755	SlogP: 2.85374	Reactive groups: 0

Topological Properties
Globularity: 0.0287224	Sterimol/B1: 2.63204	Sterimol/B2: 3.3171	Sterimol/B3: 3.58125
Sterimol/B4: 8.67762	Sterimol/L: 14.9458

Surface and Volume Properties
Accessible surface: 571.268	Positive charged surface: 389.331	Negative charged surface: 181.937	Volume: 319.625
Hydrophobic surface: 406.3	Hydrophilic surface: 164.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.