MMsINC Database Search


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MMsINC code: MMs01964154

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C)CC

InChI:

InChI=1/C17H21N5O/c1-4-17(23)19-13-5-6-15-14(11-13)20-16(21(15)3)7-9-22-10-8-18-12(22)2/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.878 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -2.26152	SlogP: 3.29499	Reactive groups: 0

Topological Properties
Globularity: 0.0234694	Sterimol/B1: 2.53131	Sterimol/B2: 2.73305	Sterimol/B3: 3.45602
Sterimol/B4: 7.65005	Sterimol/L: 18.427

Surface and Volume Properties
Accessible surface: 593.525	Positive charged surface: 427.396	Negative charged surface: 166.128	Volume: 312.125
Hydrophobic surface: 472.762	Hydrophilic surface: 120.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.