MMsINC Database Search


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MMsINC code: MMs00382409

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C/1N(N=C(C)\C\1=C/Nc1cc2[nH]c(nc2cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H21N5O/c1-12-5-7-17(9-13(12)2)26-21(27)18(14(3)25-26)11-22-16-6-8-19-20(10-16)24-15(4)23-19/h5-11,22H,1-4H3,(H,23,24)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.463 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.40801	SlogP: 4.20666	Reactive groups: 0

Topological Properties
Globularity: 0.00464895	Sterimol/B1: 2.42377	Sterimol/B2: 2.51216	Sterimol/B3: 2.5194
Sterimol/B4: 8.60105	Sterimol/L: 20.5498

Surface and Volume Properties
Accessible surface: 657.915	Positive charged surface: 390.567	Negative charged surface: 267.348	Volume: 352.875
Hydrophobic surface: 555.346	Hydrophilic surface: 102.569

Pharmacophoric Properties
Hydrogen bond donors: 3	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.