MMsINC Database Search


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MMsINC code: MMs00271435

Type: Neutral
Formula: C₂₁H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NCC=C)C

InChI:

InChI=1/C21H21N5O2/c1-4-12-22-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)13-15-10-7-9-14-8-5-6-11-16(14)15/h4-11H,1,12-13H2,2-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.681 kcal/mol

Physical Properties
Molecular Weight: 375.432 g/mol	logS: -5.22854	SlogP: 3.5907	Reactive groups: 0

Topological Properties
Globularity: 0.157592	Sterimol/B1: 4.30902	Sterimol/B2: 4.55833	Sterimol/B3: 6.03202
Sterimol/B4: 8.62901	Sterimol/L: 15.6426

Surface and Volume Properties
Accessible surface: 643.805	Positive charged surface: 429.096	Negative charged surface: 204.566	Volume: 359.625
Hydrophobic surface: 492.772	Hydrophilic surface: 151.033

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.