MMsINC Database Search


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MMsINC code: MMs00078015

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NC(CC)C)C

InChI:

InChI=1/C18H23N5O2/c1-5-12(2)19-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)11-13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.46527 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -3.71062	SlogP: 3.05	Reactive groups: 0

Topological Properties
Globularity: 0.132936	Sterimol/B1: 2.40468	Sterimol/B2: 4.98376	Sterimol/B3: 5.43395
Sterimol/B4: 7.11531	Sterimol/L: 14.1353

Surface and Volume Properties
Accessible surface: 582.474	Positive charged surface: 424.471	Negative charged surface: 158.002	Volume: 333.5
Hydrophobic surface: 454.214	Hydrophilic surface: 128.26

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.