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MMsINC code: MMs01183943

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)CCCc1ccccc1)c1nc2c(cc1)cncc2

InChI:

InChI=1/C22H21N5O/c28-22(20-9-8-18-15-23-11-10-19(18)26-20)27(16-21-24-12-13-25-21)14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-13,15H,4,7,14,16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.421 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -3.14342	SlogP: 3.89447	Reactive groups: 0

Topological Properties
Globularity: 0.118001	Sterimol/B1: 2.68979	Sterimol/B2: 3.46605	Sterimol/B3: 4.90542
Sterimol/B4: 9.64588	Sterimol/L: 16.088

Surface and Volume Properties
Accessible surface: 617.151	Positive charged surface: 405.713	Negative charged surface: 206.153	Volume: 361.75
Hydrophobic surface: 501.032	Hydrophilic surface: 116.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.